diff --git "a/models/09_00_PM_October_30_2024/checkpoint-82500/trainer_state.json" "b/models/09_00_PM_October_30_2024/checkpoint-82500/trainer_state.json" new file mode 100644--- /dev/null +++ "b/models/09_00_PM_October_30_2024/checkpoint-82500/trainer_state.json" @@ -0,0 +1,13659 @@ +{ + "best_metric": 0.9466261061946902, + "best_model_checkpoint": "./models/09_00_PM_October_30_2024/checkpoint-82500", + "epoch": 3.8912341107940476, + "eval_steps": 1500, + "global_step": 82500, + "is_hyper_param_search": false, + "is_local_process_zero": true, + "is_world_process_zero": true, + "log_history": [ + { + "epoch": 0.0, + "learning_rate": 0.00025, + "loss": 3.4596, + "step": 50 + }, + { + "epoch": 0.0, + "learning_rate": 0.0005, + "loss": 0.5608, + "step": 100 + }, + { + "epoch": 0.01, + "learning_rate": 0.0004997497497497498, + "loss": 0.2476, + "step": 150 + }, + { + "epoch": 0.01, + "learning_rate": 0.0004994994994994995, + "loss": 0.1226, + "step": 200 + }, + { + "epoch": 0.01, + "learning_rate": 0.0004992492492492493, + "loss": 0.0829, + "step": 250 + }, + { + "epoch": 0.01, + "learning_rate": 0.000498998998998999, + "loss": 0.0823, + "step": 300 + }, + { + "epoch": 0.02, + "learning_rate": 0.0004987487487487488, + "loss": 0.0587, + "step": 350 + }, + { + "epoch": 0.02, + "learning_rate": 0.0004984984984984984, + "loss": 0.0589, + "step": 400 + }, + { + "epoch": 0.02, + "learning_rate": 0.0004982482482482483, + "loss": 0.0569, + "step": 450 + }, + { + "epoch": 0.02, + "learning_rate": 0.000497997997997998, + "loss": 0.049, + "step": 500 + }, + { + "epoch": 0.03, + "learning_rate": 0.0004977477477477478, + "loss": 0.0516, + "step": 550 + }, + { + "epoch": 0.03, + "learning_rate": 0.0004974974974974975, + "loss": 0.0483, + "step": 600 + }, + { + "epoch": 0.03, + "learning_rate": 0.0004972472472472472, + "loss": 0.0471, + "step": 650 + }, + { + "epoch": 0.03, + "learning_rate": 0.000496996996996997, + "loss": 0.0524, + "step": 700 + }, + { + "epoch": 0.04, + "learning_rate": 0.0004967467467467467, + "loss": 0.0456, + "step": 750 + }, + { + "epoch": 0.04, + "learning_rate": 0.0004964964964964965, + "loss": 0.0407, + "step": 800 + }, + { + "epoch": 0.04, + "learning_rate": 0.0004962462462462463, + "loss": 0.0496, + "step": 850 + }, + { + "epoch": 0.04, + "learning_rate": 0.000495995995995996, + "loss": 0.0448, + "step": 900 + }, + { + "epoch": 0.04, + "learning_rate": 0.0004957457457457458, + "loss": 0.0471, + "step": 950 + }, + { + "epoch": 0.05, + "learning_rate": 0.0004954954954954955, + "loss": 0.0452, + "step": 1000 + }, + { + "epoch": 0.05, + "learning_rate": 0.0004952452452452453, + "loss": 0.0415, + "step": 1050 + }, + { + "epoch": 0.05, + "learning_rate": 0.000494994994994995, + "loss": 0.0443, + "step": 1100 + }, + { + "epoch": 0.05, + "learning_rate": 0.0004947447447447447, + "loss": 0.0428, + "step": 1150 + }, + { + "epoch": 0.06, + "learning_rate": 0.0004944944944944946, + "loss": 0.0446, + "step": 1200 + }, + { + "epoch": 0.06, + "learning_rate": 0.0004942442442442442, + "loss": 0.0345, + "step": 1250 + }, + { + "epoch": 0.06, + "learning_rate": 0.0004939939939939941, + "loss": 0.0366, + "step": 1300 + }, + { + "epoch": 0.06, + "learning_rate": 0.0004937437437437437, + "loss": 0.0417, + "step": 1350 + }, + { + "epoch": 0.07, + "learning_rate": 0.0004934934934934935, + "loss": 0.0422, + "step": 1400 + }, + { + "epoch": 0.07, + "learning_rate": 0.0004932432432432432, + "loss": 0.0387, + "step": 1450 + }, + { + "epoch": 0.07, + "learning_rate": 0.000492992992992993, + "loss": 0.0418, + "step": 1500 + }, + { + "epoch": 0.07, + "eval_mdu_accuracy": 0.9367625368731564, + "eval_mdu_ar_cxsmi_equality": 0.0, + "eval_mdu_ar_inchi_equality": 0.0, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.0, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.0, + "eval_mdu_ar_r": 0.0, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.0, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.84, + "eval_mdu_ar_stable_precision": 0.905, + "eval_mdu_ar_stable_recall": 0.892, + "eval_mdu_ar_string_equality": 0.0, + "eval_mdu_ar_string_equality_opt": 0.0, + "eval_mdu_ar_tanimoto": 0.0, + "eval_mdu_ar_valid": 0.0, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.025813113898038864, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.0, + "eval_mdu_lum_test_ar_inchi_equality": 0.0, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.0, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.0, + "eval_mdu_lum_test_ar_r": 0.0, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.0, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.194, + "eval_mdu_lum_test_ar_stable_precision": 0.626, + "eval_mdu_lum_test_ar_stable_recall": 0.57, + "eval_mdu_lum_test_ar_string_equality": 0.0, + "eval_mdu_lum_test_ar_string_equality_opt": 0.0, + "eval_mdu_lum_test_ar_tanimoto": 0.0, + "eval_mdu_lum_test_ar_valid": 0.0, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 813.9692, + "eval_mdu_samples_per_second": 28.941, + "eval_mdu_steps_per_second": 5.789, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.0, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.0, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.0, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.0, + "eval_mdu_uspto_markush_ar_r": 0.0, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.0, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.973, + "eval_mdu_uspto_markush_ar_stable_precision": 0.973, + "eval_mdu_uspto_markush_ar_stable_recall": 0.973, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.0, + "eval_mdu_uspto_markush_ar_valid": 0.0, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 1500 + }, + { + "epoch": 0.07, + "learning_rate": 0.0004927427427427428, + "loss": 0.0429, + "step": 1550 + }, + { + "epoch": 0.08, + "learning_rate": 0.0004924924924924925, + "loss": 0.0404, + "step": 1600 + }, + { + "epoch": 0.08, + "learning_rate": 0.0004922422422422423, + "loss": 0.0466, + "step": 1650 + }, + { + "epoch": 0.08, + "learning_rate": 0.000491991991991992, + "loss": 0.0388, + "step": 1700 + }, + { + "epoch": 0.08, + "learning_rate": 0.0004917417417417418, + "loss": 0.0414, + "step": 1750 + }, + { + "epoch": 0.08, + "learning_rate": 0.0004914914914914915, + "loss": 0.0463, + "step": 1800 + }, + { + "epoch": 0.09, + "learning_rate": 0.0004912412412412413, + "loss": 0.0392, + "step": 1850 + }, + { + "epoch": 0.09, + "learning_rate": 0.0004909909909909909, + "loss": 0.0437, + "step": 1900 + }, + { + "epoch": 0.09, + "learning_rate": 0.0004907407407407408, + "loss": 0.0403, + "step": 1950 + }, + { + "epoch": 0.09, + "learning_rate": 0.0004904904904904905, + "loss": 0.0418, + "step": 2000 + }, + { + "epoch": 0.1, + "learning_rate": 0.0004902402402402403, + "loss": 0.0326, + "step": 2050 + }, + { + "epoch": 0.1, + "learning_rate": 0.00048998998998999, + "loss": 0.0397, + "step": 2100 + }, + { + "epoch": 0.1, + "learning_rate": 0.0004897397397397397, + "loss": 0.0377, + "step": 2150 + }, + { + "epoch": 0.1, + "learning_rate": 0.0004894894894894895, + "loss": 0.038, + "step": 2200 + }, + { + "epoch": 0.11, + "learning_rate": 0.0004892392392392392, + "loss": 0.0361, + "step": 2250 + }, + { + "epoch": 0.11, + "learning_rate": 0.000488988988988989, + "loss": 0.0407, + "step": 2300 + }, + { + "epoch": 0.11, + "learning_rate": 0.0004887387387387388, + "loss": 0.0387, + "step": 2350 + }, + { + "epoch": 0.11, + "learning_rate": 0.0004884884884884885, + "loss": 0.0343, + "step": 2400 + }, + { + "epoch": 0.12, + "learning_rate": 0.00048823823823823827, + "loss": 0.0366, + "step": 2450 + }, + { + "epoch": 0.12, + "learning_rate": 0.000487987987987988, + "loss": 0.0367, + "step": 2500 + }, + { + "epoch": 0.12, + "learning_rate": 0.0004877377377377378, + "loss": 0.0382, + "step": 2550 + }, + { + "epoch": 0.12, + "learning_rate": 0.0004874874874874875, + "loss": 0.0359, + "step": 2600 + }, + { + "epoch": 0.12, + "learning_rate": 0.00048723723723723724, + "loss": 0.0401, + "step": 2650 + }, + { + "epoch": 0.13, + "learning_rate": 0.000486986986986987, + "loss": 0.036, + "step": 2700 + }, + { + "epoch": 0.13, + "learning_rate": 0.00048673673673673676, + "loss": 0.0381, + "step": 2750 + }, + { + "epoch": 0.13, + "learning_rate": 0.0004864864864864865, + "loss": 0.0409, + "step": 2800 + }, + { + "epoch": 0.13, + "learning_rate": 0.00048623623623623627, + "loss": 0.041, + "step": 2850 + }, + { + "epoch": 0.14, + "learning_rate": 0.000485985985985986, + "loss": 0.0393, + "step": 2900 + }, + { + "epoch": 0.14, + "learning_rate": 0.0004857357357357358, + "loss": 0.0383, + "step": 2950 + }, + { + "epoch": 0.14, + "learning_rate": 0.0004854854854854855, + "loss": 0.0398, + "step": 3000 + }, + { + "epoch": 0.14, + "eval_mdu_accuracy": 0.9388827433628318, + "eval_mdu_ar_cxsmi_equality": 0.0, + "eval_mdu_ar_inchi_equality": 0.0, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.0, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.0, + "eval_mdu_ar_r": 0.0, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.0, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.264, + "eval_mdu_ar_stable_precision": 0.271, + "eval_mdu_ar_stable_recall": 0.27, + "eval_mdu_ar_string_equality": 0.0, + "eval_mdu_ar_string_equality_opt": 0.0, + "eval_mdu_ar_tanimoto": 0.0, + "eval_mdu_ar_valid": 0.0, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.021756593137979507, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.01, + "eval_mdu_lum_test_ar_inchi_equality": 0.01, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.0, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.0, + "eval_mdu_lum_test_ar_r": 0.01, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.0, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.087, + "eval_mdu_lum_test_ar_stable_precision": 0.211, + "eval_mdu_lum_test_ar_stable_recall": 0.19, + "eval_mdu_lum_test_ar_string_equality": 0.01, + "eval_mdu_lum_test_ar_string_equality_opt": 0.01, + "eval_mdu_lum_test_ar_tanimoto": 0.01, + "eval_mdu_lum_test_ar_valid": 0.019, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 873.7576, + "eval_mdu_samples_per_second": 26.961, + "eval_mdu_steps_per_second": 5.393, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.0, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.0, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.0, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.0, + "eval_mdu_uspto_markush_ar_r": 0.0, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.0, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.324, + "eval_mdu_uspto_markush_ar_stable_precision": 0.324, + "eval_mdu_uspto_markush_ar_stable_recall": 0.324, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.0, + "eval_mdu_uspto_markush_ar_valid": 0.0, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 3000 + }, + { + "epoch": 0.14, + "learning_rate": 0.00048523523523523525, + "loss": 0.0423, + "step": 3050 + }, + { + "epoch": 0.15, + "learning_rate": 0.000484984984984985, + "loss": 0.036, + "step": 3100 + }, + { + "epoch": 0.15, + "learning_rate": 0.0004847347347347347, + "loss": 0.0328, + "step": 3150 + }, + { + "epoch": 0.15, + "learning_rate": 0.0004844844844844845, + "loss": 0.0443, + "step": 3200 + }, + { + "epoch": 0.15, + "learning_rate": 0.0004842342342342342, + "loss": 0.0343, + "step": 3250 + }, + { + "epoch": 0.16, + "learning_rate": 0.000483983983983984, + "loss": 0.0382, + "step": 3300 + }, + { + "epoch": 0.16, + "learning_rate": 0.00048373373373373374, + "loss": 0.0388, + "step": 3350 + }, + { + "epoch": 0.16, + "learning_rate": 0.0004834834834834835, + "loss": 0.0449, + "step": 3400 + }, + { + "epoch": 0.16, + "learning_rate": 0.00048323323323323325, + "loss": 0.039, + "step": 3450 + }, + { + "epoch": 0.17, + "learning_rate": 0.000482982982982983, + "loss": 0.0333, + "step": 3500 + }, + { + "epoch": 0.17, + "learning_rate": 0.0004827327327327327, + "loss": 0.0367, + "step": 3550 + }, + { + "epoch": 0.17, + "learning_rate": 0.0004824824824824825, + "loss": 0.0393, + "step": 3600 + }, + { + "epoch": 0.17, + "learning_rate": 0.0004822322322322322, + "loss": 0.0353, + "step": 3650 + }, + { + "epoch": 0.17, + "learning_rate": 0.00048198198198198204, + "loss": 0.0629, + "step": 3700 + }, + { + "epoch": 0.18, + "learning_rate": 0.00048173173173173174, + "loss": 0.0569, + "step": 3750 + }, + { + "epoch": 0.18, + "learning_rate": 0.00048148148148148144, + "loss": 0.0434, + "step": 3800 + }, + { + "epoch": 0.18, + "learning_rate": 0.00048123123123123125, + "loss": 0.0398, + "step": 3850 + }, + { + "epoch": 0.18, + "learning_rate": 0.00048098098098098096, + "loss": 0.0382, + "step": 3900 + }, + { + "epoch": 0.19, + "learning_rate": 0.00048073073073073077, + "loss": 0.044, + "step": 3950 + }, + { + "epoch": 0.19, + "learning_rate": 0.00048048048048048047, + "loss": 0.0363, + "step": 4000 + }, + { + "epoch": 0.19, + "learning_rate": 0.0004802302302302302, + "loss": 0.0428, + "step": 4050 + }, + { + "epoch": 0.19, + "learning_rate": 0.00047997997997998, + "loss": 0.0411, + "step": 4100 + }, + { + "epoch": 0.2, + "learning_rate": 0.00047972972972972974, + "loss": 0.0436, + "step": 4150 + }, + { + "epoch": 0.2, + "learning_rate": 0.0004794794794794795, + "loss": 0.0474, + "step": 4200 + }, + { + "epoch": 0.2, + "learning_rate": 0.00047922922922922926, + "loss": 0.0485, + "step": 4250 + }, + { + "epoch": 0.2, + "learning_rate": 0.00047897897897897896, + "loss": 0.046, + "step": 4300 + }, + { + "epoch": 0.21, + "learning_rate": 0.00047872872872872877, + "loss": 0.0578, + "step": 4350 + }, + { + "epoch": 0.21, + "learning_rate": 0.00047847847847847847, + "loss": 0.0509, + "step": 4400 + }, + { + "epoch": 0.21, + "learning_rate": 0.0004782282282282283, + "loss": 0.0478, + "step": 4450 + }, + { + "epoch": 0.21, + "learning_rate": 0.000477977977977978, + "loss": 0.0517, + "step": 4500 + }, + { + "epoch": 0.21, + "eval_mdu_accuracy": 0.9291113569321534, + "eval_mdu_ar_cxsmi_equality": 0.584, + "eval_mdu_ar_inchi_equality": 0.688, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.686, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.568, + "eval_mdu_ar_r": 0.848, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.64, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.92, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.584, + "eval_mdu_ar_string_equality_opt": 0.568, + "eval_mdu_ar_tanimoto": 0.866, + "eval_mdu_ar_valid": 0.936, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.02998439595103264, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.204, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.58, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.592, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.135, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": NaN, + "eval_mdu_lum_test_ar_stable_recall": 0.59, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.634, + "eval_mdu_lum_test_ar_valid": 0.854, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 961.2488, + "eval_mdu_samples_per_second": 24.507, + "eval_mdu_steps_per_second": 4.902, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.189, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.392, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.5, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.189, + "eval_mdu_uspto_markush_ar_r": 0.538, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.973, + "eval_mdu_uspto_markush_ar_stable_precision": 0.973, + "eval_mdu_uspto_markush_ar_stable_recall": 0.973, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.609, + "eval_mdu_uspto_markush_ar_valid": 0.784, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 4500 + }, + { + "epoch": 0.21, + "learning_rate": 0.0004777277277277277, + "loss": 0.0486, + "step": 4550 + }, + { + "epoch": 0.22, + "learning_rate": 0.0004774774774774775, + "loss": 0.0456, + "step": 4600 + }, + { + "epoch": 0.22, + "learning_rate": 0.0004772272272272272, + "loss": 0.0517, + "step": 4650 + }, + { + "epoch": 0.22, + "learning_rate": 0.000476976976976977, + "loss": 0.0448, + "step": 4700 + }, + { + "epoch": 0.22, + "learning_rate": 0.0004767267267267267, + "loss": 0.0562, + "step": 4750 + }, + { + "epoch": 0.23, + "learning_rate": 0.0004764764764764765, + "loss": 0.046, + "step": 4800 + }, + { + "epoch": 0.23, + "learning_rate": 0.00047622622622622623, + "loss": 0.047, + "step": 4850 + }, + { + "epoch": 0.23, + "learning_rate": 0.000475975975975976, + "loss": 0.0575, + "step": 4900 + }, + { + "epoch": 0.23, + "learning_rate": 0.00047572572572572575, + "loss": 0.0629, + "step": 4950 + }, + { + "epoch": 0.24, + "learning_rate": 0.0004754754754754755, + "loss": 0.0487, + "step": 5000 + }, + { + "epoch": 0.24, + "learning_rate": 0.0004752252252252252, + "loss": 0.0455, + "step": 5050 + }, + { + "epoch": 0.24, + "learning_rate": 0.000474974974974975, + "loss": 0.0449, + "step": 5100 + }, + { + "epoch": 0.24, + "learning_rate": 0.0004747247247247247, + "loss": 0.0418, + "step": 5150 + }, + { + "epoch": 0.25, + "learning_rate": 0.0004744744744744745, + "loss": 0.0408, + "step": 5200 + }, + { + "epoch": 0.25, + "learning_rate": 0.00047422422422422424, + "loss": 0.0367, + "step": 5250 + }, + { + "epoch": 0.25, + "learning_rate": 0.00047397397397397394, + "loss": 0.039, + "step": 5300 + }, + { + "epoch": 0.25, + "learning_rate": 0.00047372372372372375, + "loss": 0.0422, + "step": 5350 + }, + { + "epoch": 0.25, + "learning_rate": 0.00047347347347347345, + "loss": 0.0453, + "step": 5400 + }, + { + "epoch": 0.26, + "learning_rate": 0.00047322322322322326, + "loss": 0.0376, + "step": 5450 + }, + { + "epoch": 0.26, + "learning_rate": 0.00047297297297297297, + "loss": 0.0428, + "step": 5500 + }, + { + "epoch": 0.26, + "learning_rate": 0.0004727227227227227, + "loss": 0.0381, + "step": 5550 + }, + { + "epoch": 0.26, + "learning_rate": 0.0004724724724724725, + "loss": 0.0375, + "step": 5600 + }, + { + "epoch": 0.27, + "learning_rate": 0.00047222222222222224, + "loss": 0.0357, + "step": 5650 + }, + { + "epoch": 0.27, + "learning_rate": 0.000471971971971972, + "loss": 0.04, + "step": 5700 + }, + { + "epoch": 0.27, + "learning_rate": 0.00047172172172172175, + "loss": 0.0356, + "step": 5750 + }, + { + "epoch": 0.27, + "learning_rate": 0.00047147147147147146, + "loss": 0.0335, + "step": 5800 + }, + { + "epoch": 0.28, + "learning_rate": 0.00047122122122122127, + "loss": 0.0353, + "step": 5850 + }, + { + "epoch": 0.28, + "learning_rate": 0.00047097097097097097, + "loss": 0.0377, + "step": 5900 + }, + { + "epoch": 0.28, + "learning_rate": 0.0004707207207207207, + "loss": 0.0362, + "step": 5950 + }, + { + "epoch": 0.28, + "learning_rate": 0.0004704704704704705, + "loss": 0.0423, + "step": 6000 + }, + { + "epoch": 0.28, + "eval_mdu_accuracy": 0.9352876106194691, + "eval_mdu_ar_cxsmi_equality": 0.656, + "eval_mdu_ar_inchi_equality": 0.768, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.688, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.632, + "eval_mdu_ar_r": 0.867, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.658, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.92, + "eval_mdu_ar_stable_precision": 0.993, + "eval_mdu_ar_stable_recall": 0.976, + "eval_mdu_ar_string_equality": 0.648, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.897, + "eval_mdu_ar_valid": 0.92, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.020775388926267624, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.243, + "eval_mdu_lum_test_ar_inchi_equality": 0.388, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.526, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.049, + "eval_mdu_lum_test_ar_r": 0.636, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.64, + "eval_mdu_lum_test_ar_stable_recall": 0.61, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.632, + "eval_mdu_lum_test_ar_valid": 0.835, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 992.5478, + "eval_mdu_samples_per_second": 23.734, + "eval_mdu_steps_per_second": 4.747, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.176, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.446, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.557, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.176, + "eval_mdu_uspto_markush_ar_r": 0.59, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.134, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.667, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 6000 + }, + { + "epoch": 0.29, + "learning_rate": 0.0004702202202202202, + "loss": 0.0392, + "step": 6050 + }, + { + "epoch": 0.29, + "learning_rate": 0.00046996996996997, + "loss": 0.0345, + "step": 6100 + }, + { + "epoch": 0.29, + "learning_rate": 0.0004697197197197197, + "loss": 0.0396, + "step": 6150 + }, + { + "epoch": 0.29, + "learning_rate": 0.0004694694694694695, + "loss": 0.0383, + "step": 6200 + }, + { + "epoch": 0.29, + "learning_rate": 0.0004692192192192192, + "loss": 0.0339, + "step": 6250 + }, + { + "epoch": 0.3, + "learning_rate": 0.00046896896896896897, + "loss": 0.0356, + "step": 6300 + }, + { + "epoch": 0.3, + "learning_rate": 0.00046871871871871873, + "loss": 0.0378, + "step": 6350 + }, + { + "epoch": 0.3, + "learning_rate": 0.0004684684684684685, + "loss": 0.0312, + "step": 6400 + }, + { + "epoch": 0.3, + "learning_rate": 0.00046821821821821824, + "loss": 0.0324, + "step": 6450 + }, + { + "epoch": 0.31, + "learning_rate": 0.000467967967967968, + "loss": 0.0372, + "step": 6500 + }, + { + "epoch": 0.31, + "learning_rate": 0.0004677177177177177, + "loss": 0.0356, + "step": 6550 + }, + { + "epoch": 0.31, + "learning_rate": 0.0004674674674674675, + "loss": 0.0343, + "step": 6600 + }, + { + "epoch": 0.31, + "learning_rate": 0.0004672172172172172, + "loss": 0.0367, + "step": 6650 + }, + { + "epoch": 0.32, + "learning_rate": 0.000466966966966967, + "loss": 0.0348, + "step": 6700 + }, + { + "epoch": 0.32, + "learning_rate": 0.00046671671671671673, + "loss": 0.0377, + "step": 6750 + }, + { + "epoch": 0.32, + "learning_rate": 0.00046646646646646644, + "loss": 0.0323, + "step": 6800 + }, + { + "epoch": 0.32, + "learning_rate": 0.00046621621621621625, + "loss": 0.0367, + "step": 6850 + }, + { + "epoch": 0.33, + "learning_rate": 0.00046596596596596595, + "loss": 0.0369, + "step": 6900 + }, + { + "epoch": 0.33, + "learning_rate": 0.00046571571571571576, + "loss": 0.0387, + "step": 6950 + }, + { + "epoch": 0.33, + "learning_rate": 0.00046546546546546546, + "loss": 0.0322, + "step": 7000 + }, + { + "epoch": 0.33, + "learning_rate": 0.0004652152152152152, + "loss": 0.0301, + "step": 7050 + }, + { + "epoch": 0.33, + "learning_rate": 0.000464964964964965, + "loss": 0.0305, + "step": 7100 + }, + { + "epoch": 0.34, + "learning_rate": 0.00046471471471471473, + "loss": 0.0357, + "step": 7150 + }, + { + "epoch": 0.34, + "learning_rate": 0.0004644644644644645, + "loss": 0.0346, + "step": 7200 + }, + { + "epoch": 0.34, + "learning_rate": 0.00046421421421421425, + "loss": 0.0315, + "step": 7250 + }, + { + "epoch": 0.34, + "learning_rate": 0.00046396396396396395, + "loss": 0.0361, + "step": 7300 + }, + { + "epoch": 0.35, + "learning_rate": 0.0004637137137137137, + "loss": 0.0333, + "step": 7350 + }, + { + "epoch": 0.35, + "learning_rate": 0.00046346346346346347, + "loss": 0.0332, + "step": 7400 + }, + { + "epoch": 0.35, + "learning_rate": 0.0004632132132132132, + "loss": 0.0367, + "step": 7450 + }, + { + "epoch": 0.35, + "learning_rate": 0.000462962962962963, + "loss": 0.0397, + "step": 7500 + }, + { + "epoch": 0.35, + "eval_mdu_accuracy": 0.9350110619469026, + "eval_mdu_ar_cxsmi_equality": 0.664, + "eval_mdu_ar_inchi_equality": 0.768, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.728, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.64, + "eval_mdu_ar_r": 0.893, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.676, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.995, + "eval_mdu_ar_stable_recall": 0.976, + "eval_mdu_ar_string_equality": 0.656, + "eval_mdu_ar_string_equality_opt": 0.64, + "eval_mdu_ar_tanimoto": 0.911, + "eval_mdu_ar_valid": 0.952, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.020333146676421165, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.626, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.62, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.194, + "eval_mdu_lum_test_ar_stable_precision": 0.637, + "eval_mdu_lum_test_ar_stable_recall": 0.607, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.647, + "eval_mdu_lum_test_ar_valid": 0.825, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 962.8806, + "eval_mdu_samples_per_second": 24.465, + "eval_mdu_steps_per_second": 4.894, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.203, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.419, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.617, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.203, + "eval_mdu_uspto_markush_ar_r": 0.624, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.091, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.986, + "eval_mdu_uspto_markush_ar_stable_precision": 0.986, + "eval_mdu_uspto_markush_ar_stable_recall": 0.986, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.681, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 7500 + }, + { + "epoch": 0.36, + "learning_rate": 0.0004627127127127127, + "loss": 0.0343, + "step": 7550 + }, + { + "epoch": 0.36, + "learning_rate": 0.0004624624624624625, + "loss": 0.0376, + "step": 7600 + }, + { + "epoch": 0.36, + "learning_rate": 0.0004622122122122122, + "loss": 0.0402, + "step": 7650 + }, + { + "epoch": 0.36, + "learning_rate": 0.000461961961961962, + "loss": 0.0299, + "step": 7700 + }, + { + "epoch": 0.37, + "learning_rate": 0.0004617117117117117, + "loss": 0.0349, + "step": 7750 + }, + { + "epoch": 0.37, + "learning_rate": 0.00046146146146146147, + "loss": 0.0355, + "step": 7800 + }, + { + "epoch": 0.37, + "learning_rate": 0.0004612112112112112, + "loss": 0.0342, + "step": 7850 + }, + { + "epoch": 0.37, + "learning_rate": 0.000460960960960961, + "loss": 0.0315, + "step": 7900 + }, + { + "epoch": 0.37, + "learning_rate": 0.00046071071071071074, + "loss": 0.0323, + "step": 7950 + }, + { + "epoch": 0.38, + "learning_rate": 0.0004604604604604605, + "loss": 0.0361, + "step": 8000 + }, + { + "epoch": 0.38, + "learning_rate": 0.0004602102102102102, + "loss": 0.0342, + "step": 8050 + }, + { + "epoch": 0.38, + "learning_rate": 0.00045995995995995996, + "loss": 0.0353, + "step": 8100 + }, + { + "epoch": 0.38, + "learning_rate": 0.0004597097097097097, + "loss": 0.0378, + "step": 8150 + }, + { + "epoch": 0.39, + "learning_rate": 0.00045945945945945947, + "loss": 0.0323, + "step": 8200 + }, + { + "epoch": 0.39, + "learning_rate": 0.00045920920920920923, + "loss": 0.0364, + "step": 8250 + }, + { + "epoch": 0.39, + "learning_rate": 0.00045895895895895893, + "loss": 0.0427, + "step": 8300 + }, + { + "epoch": 0.39, + "learning_rate": 0.00045870870870870874, + "loss": 0.0345, + "step": 8350 + }, + { + "epoch": 0.4, + "learning_rate": 0.00045845845845845845, + "loss": 0.0343, + "step": 8400 + }, + { + "epoch": 0.4, + "learning_rate": 0.00045820820820820826, + "loss": 0.0363, + "step": 8450 + }, + { + "epoch": 0.4, + "learning_rate": 0.00045795795795795796, + "loss": 0.0353, + "step": 8500 + }, + { + "epoch": 0.4, + "learning_rate": 0.0004577077077077077, + "loss": 0.0312, + "step": 8550 + }, + { + "epoch": 0.41, + "learning_rate": 0.0004574574574574575, + "loss": 0.0344, + "step": 8600 + }, + { + "epoch": 0.41, + "learning_rate": 0.00045720720720720723, + "loss": 0.0368, + "step": 8650 + }, + { + "epoch": 0.41, + "learning_rate": 0.000456956956956957, + "loss": 0.034, + "step": 8700 + }, + { + "epoch": 0.41, + "learning_rate": 0.00045670670670670675, + "loss": 0.0377, + "step": 8750 + }, + { + "epoch": 0.42, + "learning_rate": 0.00045645645645645645, + "loss": 0.0301, + "step": 8800 + }, + { + "epoch": 0.42, + "learning_rate": 0.0004562062062062062, + "loss": 0.0323, + "step": 8850 + }, + { + "epoch": 0.42, + "learning_rate": 0.00045595595595595596, + "loss": 0.0323, + "step": 8900 + }, + { + "epoch": 0.42, + "learning_rate": 0.0004557057057057057, + "loss": 0.0336, + "step": 8950 + }, + { + "epoch": 0.42, + "learning_rate": 0.0004554554554554555, + "loss": 0.034, + "step": 9000 + }, + { + "epoch": 0.42, + "eval_mdu_accuracy": 0.9349188790560472, + "eval_mdu_ar_cxsmi_equality": 0.648, + "eval_mdu_ar_inchi_equality": 0.76, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.709, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.624, + "eval_mdu_ar_r": 0.872, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.664, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.995, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.632, + "eval_mdu_ar_string_equality_opt": 0.624, + "eval_mdu_ar_tanimoto": 0.908, + "eval_mdu_ar_valid": 0.96, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.020662765949964523, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.398, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.543, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.661, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.194, + "eval_mdu_lum_test_ar_stable_precision": 0.658, + "eval_mdu_lum_test_ar_stable_recall": 0.615, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.593, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 935.6654, + "eval_mdu_samples_per_second": 25.177, + "eval_mdu_steps_per_second": 5.036, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.162, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.419, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.583, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.162, + "eval_mdu_uspto_markush_ar_r": 0.573, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.651, + "eval_mdu_uspto_markush_ar_valid": 0.878, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 9000 + }, + { + "epoch": 0.43, + "learning_rate": 0.0004552052052052052, + "loss": 0.0312, + "step": 9050 + }, + { + "epoch": 0.43, + "learning_rate": 0.000454954954954955, + "loss": 0.0318, + "step": 9100 + }, + { + "epoch": 0.43, + "learning_rate": 0.0004547047047047047, + "loss": 0.029, + "step": 9150 + }, + { + "epoch": 0.43, + "learning_rate": 0.0004544544544544545, + "loss": 0.0313, + "step": 9200 + }, + { + "epoch": 0.44, + "learning_rate": 0.0004542042042042042, + "loss": 0.0372, + "step": 9250 + }, + { + "epoch": 0.44, + "learning_rate": 0.00045395395395395397, + "loss": 0.03, + "step": 9300 + }, + { + "epoch": 0.44, + "learning_rate": 0.0004537037037037037, + "loss": 0.0302, + "step": 9350 + }, + { + "epoch": 0.44, + "learning_rate": 0.0004534534534534535, + "loss": 0.0299, + "step": 9400 + }, + { + "epoch": 0.45, + "learning_rate": 0.00045320320320320324, + "loss": 0.0334, + "step": 9450 + }, + { + "epoch": 0.45, + "learning_rate": 0.000452952952952953, + "loss": 0.0319, + "step": 9500 + }, + { + "epoch": 0.45, + "learning_rate": 0.0004527027027027027, + "loss": 0.034, + "step": 9550 + }, + { + "epoch": 0.45, + "learning_rate": 0.00045245245245245245, + "loss": 0.0294, + "step": 9600 + }, + { + "epoch": 0.46, + "learning_rate": 0.0004522022022022022, + "loss": 0.031, + "step": 9650 + }, + { + "epoch": 0.46, + "learning_rate": 0.0004519519519519519, + "loss": 0.0321, + "step": 9700 + }, + { + "epoch": 0.46, + "learning_rate": 0.0004517017017017017, + "loss": 0.0344, + "step": 9750 + }, + { + "epoch": 0.46, + "learning_rate": 0.00045145145145145143, + "loss": 0.0342, + "step": 9800 + }, + { + "epoch": 0.46, + "learning_rate": 0.00045120120120120124, + "loss": 0.0335, + "step": 9850 + }, + { + "epoch": 0.47, + "learning_rate": 0.00045095095095095094, + "loss": 0.0341, + "step": 9900 + }, + { + "epoch": 0.47, + "learning_rate": 0.0004507007007007007, + "loss": 0.0379, + "step": 9950 + }, + { + "epoch": 0.47, + "learning_rate": 0.00045045045045045046, + "loss": 0.0363, + "step": 10000 + }, + { + "epoch": 0.47, + "learning_rate": 0.0004502002002002002, + "loss": 0.0358, + "step": 10050 + }, + { + "epoch": 0.48, + "learning_rate": 0.00044994994994994997, + "loss": 0.0391, + "step": 10100 + }, + { + "epoch": 0.48, + "learning_rate": 0.00044969969969969973, + "loss": 0.039, + "step": 10150 + }, + { + "epoch": 0.48, + "learning_rate": 0.00044944944944944943, + "loss": 0.0351, + "step": 10200 + }, + { + "epoch": 0.48, + "learning_rate": 0.0004491991991991992, + "loss": 0.036, + "step": 10250 + }, + { + "epoch": 0.49, + "learning_rate": 0.00044894894894894895, + "loss": 0.0339, + "step": 10300 + }, + { + "epoch": 0.49, + "learning_rate": 0.0004486986986986987, + "loss": 0.0349, + "step": 10350 + }, + { + "epoch": 0.49, + "learning_rate": 0.00044844844844844846, + "loss": 0.0359, + "step": 10400 + }, + { + "epoch": 0.49, + "learning_rate": 0.00044819819819819816, + "loss": 0.0364, + "step": 10450 + }, + { + "epoch": 0.5, + "learning_rate": 0.000447947947947948, + "loss": 0.035, + "step": 10500 + }, + { + "epoch": 0.5, + "eval_mdu_accuracy": 0.9343657817109144, + "eval_mdu_ar_cxsmi_equality": 0.632, + "eval_mdu_ar_inchi_equality": 0.76, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.78, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.608, + "eval_mdu_ar_r": 0.892, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.682, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.989, + "eval_mdu_ar_stable_recall": 0.978, + "eval_mdu_ar_string_equality": 0.632, + "eval_mdu_ar_string_equality_opt": 0.592, + "eval_mdu_ar_tanimoto": 0.913, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.020041286945343018, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.695, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.676, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.656, + "eval_mdu_lum_test_ar_stable_recall": 0.606, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.674, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 972.7793, + "eval_mdu_samples_per_second": 24.216, + "eval_mdu_steps_per_second": 4.844, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.203, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.514, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.6, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.203, + "eval_mdu_uspto_markush_ar_r": 0.589, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.091, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.986, + "eval_mdu_uspto_markush_ar_stable_precision": 0.986, + "eval_mdu_uspto_markush_ar_stable_recall": 0.986, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.697, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 10500 + }, + { + "epoch": 0.5, + "learning_rate": 0.0004476976976976977, + "loss": 0.0297, + "step": 10550 + }, + { + "epoch": 0.5, + "learning_rate": 0.0004474474474474475, + "loss": 0.0339, + "step": 10600 + }, + { + "epoch": 0.5, + "learning_rate": 0.0004471971971971972, + "loss": 0.0379, + "step": 10650 + }, + { + "epoch": 0.5, + "learning_rate": 0.00044694694694694695, + "loss": 0.0319, + "step": 10700 + }, + { + "epoch": 0.51, + "learning_rate": 0.0004466966966966967, + "loss": 0.0359, + "step": 10750 + }, + { + "epoch": 0.51, + "learning_rate": 0.00044644644644644646, + "loss": 0.0355, + "step": 10800 + }, + { + "epoch": 0.51, + "learning_rate": 0.0004461961961961962, + "loss": 0.0358, + "step": 10850 + }, + { + "epoch": 0.51, + "learning_rate": 0.000445945945945946, + "loss": 0.0293, + "step": 10900 + }, + { + "epoch": 0.52, + "learning_rate": 0.0004456956956956957, + "loss": 0.0365, + "step": 10950 + }, + { + "epoch": 0.52, + "learning_rate": 0.00044544544544544544, + "loss": 0.0363, + "step": 11000 + }, + { + "epoch": 0.52, + "learning_rate": 0.0004451951951951952, + "loss": 0.0644, + "step": 11050 + }, + { + "epoch": 0.52, + "learning_rate": 0.00044494494494494495, + "loss": 0.0376, + "step": 11100 + }, + { + "epoch": 0.53, + "learning_rate": 0.0004446946946946947, + "loss": 0.043, + "step": 11150 + }, + { + "epoch": 0.53, + "learning_rate": 0.0004444444444444444, + "loss": 0.0332, + "step": 11200 + }, + { + "epoch": 0.53, + "learning_rate": 0.0004441941941941942, + "loss": 0.036, + "step": 11250 + }, + { + "epoch": 0.53, + "learning_rate": 0.0004439439439439439, + "loss": 0.0374, + "step": 11300 + }, + { + "epoch": 0.54, + "learning_rate": 0.00044369369369369374, + "loss": 0.0382, + "step": 11350 + }, + { + "epoch": 0.54, + "learning_rate": 0.00044344344344344344, + "loss": 0.0337, + "step": 11400 + }, + { + "epoch": 0.54, + "learning_rate": 0.0004431931931931932, + "loss": 0.0295, + "step": 11450 + }, + { + "epoch": 0.54, + "learning_rate": 0.00044294294294294295, + "loss": 0.0339, + "step": 11500 + }, + { + "epoch": 0.54, + "learning_rate": 0.0004426926926926927, + "loss": 0.0344, + "step": 11550 + }, + { + "epoch": 0.55, + "learning_rate": 0.00044244244244244247, + "loss": 0.0284, + "step": 11600 + }, + { + "epoch": 0.55, + "learning_rate": 0.0004421921921921922, + "loss": 0.0278, + "step": 11650 + }, + { + "epoch": 0.55, + "learning_rate": 0.00044194194194194193, + "loss": 0.0314, + "step": 11700 + }, + { + "epoch": 0.55, + "learning_rate": 0.0004416916916916917, + "loss": 0.0326, + "step": 11750 + }, + { + "epoch": 0.56, + "learning_rate": 0.00044144144144144144, + "loss": 0.0387, + "step": 11800 + }, + { + "epoch": 0.56, + "learning_rate": 0.0004411911911911912, + "loss": 0.0357, + "step": 11850 + }, + { + "epoch": 0.56, + "learning_rate": 0.00044094094094094096, + "loss": 0.0293, + "step": 11900 + }, + { + "epoch": 0.56, + "learning_rate": 0.00044069069069069066, + "loss": 0.0338, + "step": 11950 + }, + { + "epoch": 0.57, + "learning_rate": 0.00044044044044044047, + "loss": 0.0362, + "step": 12000 + }, + { + "epoch": 0.57, + "eval_mdu_accuracy": 0.9360250737463127, + "eval_mdu_ar_cxsmi_equality": 0.632, + "eval_mdu_ar_inchi_equality": 0.744, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.753, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.616, + "eval_mdu_ar_r": 0.865, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.607, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.995, + "eval_mdu_ar_stable_recall": 0.978, + "eval_mdu_ar_string_equality": 0.664, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.898, + "eval_mdu_ar_valid": 0.936, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.016579166054725647, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.33, + "eval_mdu_lum_test_ar_inchi_equality": 0.476, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.672, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.666, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.262, + "eval_mdu_lum_test_ar_stable_precision": 0.663, + "eval_mdu_lum_test_ar_stable_recall": 0.617, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.68, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 958.0966, + "eval_mdu_samples_per_second": 24.587, + "eval_mdu_steps_per_second": 4.918, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.203, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.473, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.63, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.203, + "eval_mdu_uspto_markush_ar_r": 0.636, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.097, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.705, + "eval_mdu_uspto_markush_ar_valid": 0.905, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 12000 + }, + { + "epoch": 0.57, + "learning_rate": 0.0004401901901901902, + "loss": 0.0339, + "step": 12050 + }, + { + "epoch": 0.57, + "learning_rate": 0.00043993993993994, + "loss": 0.0292, + "step": 12100 + }, + { + "epoch": 0.57, + "learning_rate": 0.0004396896896896897, + "loss": 0.0317, + "step": 12150 + }, + { + "epoch": 0.58, + "learning_rate": 0.00043943943943943945, + "loss": 0.0313, + "step": 12200 + }, + { + "epoch": 0.58, + "learning_rate": 0.0004391891891891892, + "loss": 0.0278, + "step": 12250 + }, + { + "epoch": 0.58, + "learning_rate": 0.00043893893893893896, + "loss": 0.0333, + "step": 12300 + }, + { + "epoch": 0.58, + "learning_rate": 0.0004386886886886887, + "loss": 0.0289, + "step": 12350 + }, + { + "epoch": 0.58, + "learning_rate": 0.0004384384384384385, + "loss": 0.032, + "step": 12400 + }, + { + "epoch": 0.59, + "learning_rate": 0.0004381881881881882, + "loss": 0.0358, + "step": 12450 + }, + { + "epoch": 0.59, + "learning_rate": 0.00043793793793793793, + "loss": 0.0322, + "step": 12500 + }, + { + "epoch": 0.59, + "learning_rate": 0.0004376876876876877, + "loss": 0.03, + "step": 12550 + }, + { + "epoch": 0.59, + "learning_rate": 0.00043743743743743745, + "loss": 0.0301, + "step": 12600 + }, + { + "epoch": 0.6, + "learning_rate": 0.0004371871871871872, + "loss": 0.0294, + "step": 12650 + }, + { + "epoch": 0.6, + "learning_rate": 0.0004369369369369369, + "loss": 0.0344, + "step": 12700 + }, + { + "epoch": 0.6, + "learning_rate": 0.0004366866866866867, + "loss": 0.0318, + "step": 12750 + }, + { + "epoch": 0.6, + "learning_rate": 0.0004364364364364364, + "loss": 0.0293, + "step": 12800 + }, + { + "epoch": 0.61, + "learning_rate": 0.00043618618618618623, + "loss": 0.0344, + "step": 12850 + }, + { + "epoch": 0.61, + "learning_rate": 0.00043593593593593594, + "loss": 0.0348, + "step": 12900 + }, + { + "epoch": 0.61, + "learning_rate": 0.0004356856856856857, + "loss": 0.0314, + "step": 12950 + }, + { + "epoch": 0.61, + "learning_rate": 0.00043543543543543545, + "loss": 0.0377, + "step": 13000 + }, + { + "epoch": 0.62, + "learning_rate": 0.0004351851851851852, + "loss": 0.031, + "step": 13050 + }, + { + "epoch": 0.62, + "learning_rate": 0.00043493493493493497, + "loss": 0.0318, + "step": 13100 + }, + { + "epoch": 0.62, + "learning_rate": 0.00043468468468468467, + "loss": 0.0334, + "step": 13150 + }, + { + "epoch": 0.62, + "learning_rate": 0.0004344344344344344, + "loss": 0.0339, + "step": 13200 + }, + { + "epoch": 0.62, + "learning_rate": 0.0004341841841841842, + "loss": 0.0348, + "step": 13250 + }, + { + "epoch": 0.63, + "learning_rate": 0.00043393393393393394, + "loss": 0.0301, + "step": 13300 + }, + { + "epoch": 0.63, + "learning_rate": 0.0004336836836836837, + "loss": 0.033, + "step": 13350 + }, + { + "epoch": 0.63, + "learning_rate": 0.00043343343343343345, + "loss": 0.0319, + "step": 13400 + }, + { + "epoch": 0.63, + "learning_rate": 0.00043318318318318316, + "loss": 0.0311, + "step": 13450 + }, + { + "epoch": 0.64, + "learning_rate": 0.00043293293293293297, + "loss": 0.0346, + "step": 13500 + }, + { + "epoch": 0.64, + "eval_mdu_accuracy": 0.9406342182890856, + "eval_mdu_ar_cxsmi_equality": 0.656, + "eval_mdu_ar_inchi_equality": 0.768, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.801, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.624, + "eval_mdu_ar_r": 0.915, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.631, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.632, + "eval_mdu_ar_string_equality_opt": 0.624, + "eval_mdu_ar_tanimoto": 0.941, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.018543845042586327, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.252, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.713, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.659, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.25, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.675, + "eval_mdu_lum_test_ar_stable_recall": 0.614, + "eval_mdu_lum_test_ar_string_equality": 0.039, + "eval_mdu_lum_test_ar_string_equality_opt": 0.039, + "eval_mdu_lum_test_ar_tanimoto": 0.675, + "eval_mdu_lum_test_ar_valid": 0.932, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 941.0763, + "eval_mdu_samples_per_second": 25.032, + "eval_mdu_steps_per_second": 5.007, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.446, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.602, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.642, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.108, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.7, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 13500 + }, + { + "epoch": 0.64, + "learning_rate": 0.00043268268268268267, + "loss": 0.0281, + "step": 13550 + }, + { + "epoch": 0.64, + "learning_rate": 0.0004324324324324325, + "loss": 0.0327, + "step": 13600 + }, + { + "epoch": 0.64, + "learning_rate": 0.0004321821821821822, + "loss": 0.0325, + "step": 13650 + }, + { + "epoch": 0.65, + "learning_rate": 0.00043193193193193194, + "loss": 0.0337, + "step": 13700 + }, + { + "epoch": 0.65, + "learning_rate": 0.0004316816816816817, + "loss": 0.0275, + "step": 13750 + }, + { + "epoch": 0.65, + "learning_rate": 0.00043143143143143146, + "loss": 0.0321, + "step": 13800 + }, + { + "epoch": 0.65, + "learning_rate": 0.0004311811811811812, + "loss": 0.0284, + "step": 13850 + }, + { + "epoch": 0.66, + "learning_rate": 0.0004309309309309309, + "loss": 0.0297, + "step": 13900 + }, + { + "epoch": 0.66, + "learning_rate": 0.0004306806806806807, + "loss": 0.0324, + "step": 13950 + }, + { + "epoch": 0.66, + "learning_rate": 0.00043043043043043043, + "loss": 0.0313, + "step": 14000 + }, + { + "epoch": 0.66, + "learning_rate": 0.0004301801801801802, + "loss": 0.0286, + "step": 14050 + }, + { + "epoch": 0.67, + "learning_rate": 0.00042992992992992995, + "loss": 0.0307, + "step": 14100 + }, + { + "epoch": 0.67, + "learning_rate": 0.0004296796796796797, + "loss": 0.0309, + "step": 14150 + }, + { + "epoch": 0.67, + "learning_rate": 0.0004294294294294294, + "loss": 0.0299, + "step": 14200 + }, + { + "epoch": 0.67, + "learning_rate": 0.0004291791791791792, + "loss": 0.0302, + "step": 14250 + }, + { + "epoch": 0.67, + "learning_rate": 0.0004289289289289289, + "loss": 0.0371, + "step": 14300 + }, + { + "epoch": 0.68, + "learning_rate": 0.00042867867867867873, + "loss": 0.0332, + "step": 14350 + }, + { + "epoch": 0.68, + "learning_rate": 0.00042842842842842843, + "loss": 0.0294, + "step": 14400 + }, + { + "epoch": 0.68, + "learning_rate": 0.0004281781781781782, + "loss": 0.0319, + "step": 14450 + }, + { + "epoch": 0.68, + "learning_rate": 0.00042792792792792795, + "loss": 0.0335, + "step": 14500 + }, + { + "epoch": 0.69, + "learning_rate": 0.0004276776776776777, + "loss": 0.0254, + "step": 14550 + }, + { + "epoch": 0.69, + "learning_rate": 0.00042742742742742746, + "loss": 0.0291, + "step": 14600 + }, + { + "epoch": 0.69, + "learning_rate": 0.00042717717717717717, + "loss": 0.0268, + "step": 14650 + }, + { + "epoch": 0.69, + "learning_rate": 0.0004269269269269269, + "loss": 0.0321, + "step": 14700 + }, + { + "epoch": 0.7, + "learning_rate": 0.0004266766766766767, + "loss": 0.0333, + "step": 14750 + }, + { + "epoch": 0.7, + "learning_rate": 0.00042642642642642644, + "loss": 0.0333, + "step": 14800 + }, + { + "epoch": 0.7, + "learning_rate": 0.0004261761761761762, + "loss": 0.0308, + "step": 14850 + }, + { + "epoch": 0.7, + "learning_rate": 0.00042592592592592595, + "loss": 0.0277, + "step": 14900 + }, + { + "epoch": 0.71, + "learning_rate": 0.00042567567567567565, + "loss": 0.028, + "step": 14950 + }, + { + "epoch": 0.71, + "learning_rate": 0.00042542542542542547, + "loss": 0.0287, + "step": 15000 + }, + { + "epoch": 0.71, + "eval_mdu_accuracy": 0.9392514749262537, + "eval_mdu_ar_cxsmi_equality": 0.64, + "eval_mdu_ar_inchi_equality": 0.752, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.727, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.624, + "eval_mdu_ar_r": 0.87, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.592, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.996, + "eval_mdu_ar_stable_recall": 0.983, + "eval_mdu_ar_string_equality": 0.624, + "eval_mdu_ar_string_equality_opt": 0.616, + "eval_mdu_ar_tanimoto": 0.906, + "eval_mdu_ar_valid": 0.952, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.018736662343144417, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.655, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.635, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.212, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.684, + "eval_mdu_lum_test_ar_stable_recall": 0.612, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.649, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 902.5746, + "eval_mdu_samples_per_second": 26.1, + "eval_mdu_steps_per_second": 5.221, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.243, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.432, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.56, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.243, + "eval_mdu_uspto_markush_ar_r": 0.573, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.204, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.646, + "eval_mdu_uspto_markush_ar_valid": 0.865, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 15000 + }, + { + "epoch": 0.71, + "learning_rate": 0.00042517517517517517, + "loss": 0.0329, + "step": 15050 + }, + { + "epoch": 0.71, + "learning_rate": 0.000424924924924925, + "loss": 0.0309, + "step": 15100 + }, + { + "epoch": 0.71, + "learning_rate": 0.0004246746746746747, + "loss": 0.0349, + "step": 15150 + }, + { + "epoch": 0.72, + "learning_rate": 0.00042442442442442444, + "loss": 0.0269, + "step": 15200 + }, + { + "epoch": 0.72, + "learning_rate": 0.0004241741741741742, + "loss": 0.0306, + "step": 15250 + }, + { + "epoch": 0.72, + "learning_rate": 0.0004239239239239239, + "loss": 0.0362, + "step": 15300 + }, + { + "epoch": 0.72, + "learning_rate": 0.0004236736736736737, + "loss": 0.0323, + "step": 15350 + }, + { + "epoch": 0.73, + "learning_rate": 0.0004234234234234234, + "loss": 0.0317, + "step": 15400 + }, + { + "epoch": 0.73, + "learning_rate": 0.00042317317317317317, + "loss": 0.0303, + "step": 15450 + }, + { + "epoch": 0.73, + "learning_rate": 0.00042292292292292293, + "loss": 0.0681, + "step": 15500 + }, + { + "epoch": 0.73, + "learning_rate": 0.0004226726726726727, + "loss": 0.4046, + "step": 15550 + }, + { + "epoch": 0.74, + "learning_rate": 0.00042242242242242244, + "loss": 1.4297, + "step": 15600 + }, + { + "epoch": 0.74, + "learning_rate": 0.0004221721721721722, + "loss": 4.1041, + "step": 15650 + }, + { + "epoch": 0.74, + "learning_rate": 0.0004219219219219219, + "loss": 2.9518, + "step": 15700 + }, + { + "epoch": 0.74, + "learning_rate": 0.0004216716716716717, + "loss": 2.0775, + "step": 15750 + }, + { + "epoch": 0.75, + "learning_rate": 0.0004214214214214214, + "loss": 0.9, + "step": 15800 + }, + { + "epoch": 0.75, + "learning_rate": 0.0004211711711711712, + "loss": 0.5339, + "step": 15850 + }, + { + "epoch": 0.75, + "learning_rate": 0.00042092092092092093, + "loss": 0.2409, + "step": 15900 + }, + { + "epoch": 0.75, + "learning_rate": 0.0004206706706706707, + "loss": 0.0461, + "step": 15950 + }, + { + "epoch": 0.75, + "learning_rate": 0.00042042042042042044, + "loss": 0.0441, + "step": 16000 + }, + { + "epoch": 0.76, + "learning_rate": 0.00042017017017017015, + "loss": 0.0443, + "step": 16050 + }, + { + "epoch": 0.76, + "learning_rate": 0.0004199199199199199, + "loss": 0.0368, + "step": 16100 + }, + { + "epoch": 0.76, + "learning_rate": 0.00041966966966966966, + "loss": 0.0377, + "step": 16150 + }, + { + "epoch": 0.76, + "learning_rate": 0.0004194194194194194, + "loss": 0.0379, + "step": 16200 + }, + { + "epoch": 0.77, + "learning_rate": 0.0004191691691691692, + "loss": 0.0333, + "step": 16250 + }, + { + "epoch": 0.77, + "learning_rate": 0.00041891891891891893, + "loss": 0.0346, + "step": 16300 + }, + { + "epoch": 0.77, + "learning_rate": 0.00041866866866866864, + "loss": 0.0425, + "step": 16350 + }, + { + "epoch": 0.77, + "learning_rate": 0.00041841841841841845, + "loss": 0.0317, + "step": 16400 + }, + { + "epoch": 0.78, + "learning_rate": 0.00041816816816816815, + "loss": 0.0342, + "step": 16450 + }, + { + "epoch": 0.78, + "learning_rate": 0.00041791791791791796, + "loss": 0.0345, + "step": 16500 + }, + { + "epoch": 0.78, + "eval_mdu_accuracy": 0.9355641592920354, + "eval_mdu_ar_cxsmi_equality": 0.64, + "eval_mdu_ar_inchi_equality": 0.768, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.794, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.6, + "eval_mdu_ar_r": 0.898, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.568, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.987, + "eval_mdu_ar_stable_recall": 0.973, + "eval_mdu_ar_string_equality": 0.608, + "eval_mdu_ar_string_equality_opt": 0.608, + "eval_mdu_ar_tanimoto": 0.922, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.019382894039154053, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.75, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.631, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.173, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.666, + "eval_mdu_lum_test_ar_stable_recall": 0.611, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.663, + "eval_mdu_lum_test_ar_valid": 0.825, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 994.5675, + "eval_mdu_samples_per_second": 23.686, + "eval_mdu_steps_per_second": 4.738, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.23, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.446, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.64, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.23, + "eval_mdu_uspto_markush_ar_r": 0.61, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.097, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.672, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 16500 + }, + { + "epoch": 0.78, + "learning_rate": 0.00041766766766766766, + "loss": 0.0344, + "step": 16550 + }, + { + "epoch": 0.78, + "learning_rate": 0.0004174174174174174, + "loss": 0.0402, + "step": 16600 + }, + { + "epoch": 0.79, + "learning_rate": 0.0004171671671671672, + "loss": 0.0386, + "step": 16650 + }, + { + "epoch": 0.79, + "learning_rate": 0.00041691691691691694, + "loss": 0.0321, + "step": 16700 + }, + { + "epoch": 0.79, + "learning_rate": 0.0004166666666666667, + "loss": 0.0334, + "step": 16750 + }, + { + "epoch": 0.79, + "learning_rate": 0.0004164164164164164, + "loss": 0.0324, + "step": 16800 + }, + { + "epoch": 0.79, + "learning_rate": 0.00041616616616616615, + "loss": 0.0344, + "step": 16850 + }, + { + "epoch": 0.8, + "learning_rate": 0.0004159159159159159, + "loss": 0.0268, + "step": 16900 + }, + { + "epoch": 0.8, + "learning_rate": 0.00041566566566566567, + "loss": 0.0281, + "step": 16950 + }, + { + "epoch": 0.8, + "learning_rate": 0.0004154154154154154, + "loss": 0.0303, + "step": 17000 + }, + { + "epoch": 0.8, + "learning_rate": 0.0004151651651651652, + "loss": 0.0326, + "step": 17050 + }, + { + "epoch": 0.81, + "learning_rate": 0.0004149149149149149, + "loss": 0.0315, + "step": 17100 + }, + { + "epoch": 0.81, + "learning_rate": 0.0004146646646646647, + "loss": 0.0306, + "step": 17150 + }, + { + "epoch": 0.81, + "learning_rate": 0.0004144144144144144, + "loss": 0.0329, + "step": 17200 + }, + { + "epoch": 0.81, + "learning_rate": 0.0004141641641641642, + "loss": 0.0307, + "step": 17250 + }, + { + "epoch": 0.82, + "learning_rate": 0.0004139139139139139, + "loss": 0.0313, + "step": 17300 + }, + { + "epoch": 0.82, + "learning_rate": 0.00041366366366366367, + "loss": 0.0302, + "step": 17350 + }, + { + "epoch": 0.82, + "learning_rate": 0.00041341341341341343, + "loss": 0.0378, + "step": 17400 + }, + { + "epoch": 0.82, + "learning_rate": 0.0004131631631631632, + "loss": 0.0367, + "step": 17450 + }, + { + "epoch": 0.83, + "learning_rate": 0.00041291291291291294, + "loss": 0.0318, + "step": 17500 + }, + { + "epoch": 0.83, + "learning_rate": 0.00041266266266266264, + "loss": 0.0315, + "step": 17550 + }, + { + "epoch": 0.83, + "learning_rate": 0.0004124124124124124, + "loss": 0.0302, + "step": 17600 + }, + { + "epoch": 0.83, + "learning_rate": 0.00041216216216216216, + "loss": 0.0383, + "step": 17650 + }, + { + "epoch": 0.83, + "learning_rate": 0.0004119119119119119, + "loss": 0.0329, + "step": 17700 + }, + { + "epoch": 0.84, + "learning_rate": 0.0004116616616616617, + "loss": 0.0312, + "step": 17750 + }, + { + "epoch": 0.84, + "learning_rate": 0.00041141141141141143, + "loss": 0.0322, + "step": 17800 + }, + { + "epoch": 0.84, + "learning_rate": 0.00041116116116116113, + "loss": 0.033, + "step": 17850 + }, + { + "epoch": 0.84, + "learning_rate": 0.00041091091091091094, + "loss": 0.0273, + "step": 17900 + }, + { + "epoch": 0.85, + "learning_rate": 0.00041066066066066065, + "loss": 0.029, + "step": 17950 + }, + { + "epoch": 0.85, + "learning_rate": 0.00041041041041041046, + "loss": 0.0291, + "step": 18000 + }, + { + "epoch": 0.85, + "eval_mdu_accuracy": 0.9402654867256637, + "eval_mdu_ar_cxsmi_equality": 0.64, + "eval_mdu_ar_inchi_equality": 0.736, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.809, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.616, + "eval_mdu_ar_r": 0.891, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.58, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.99, + "eval_mdu_ar_stable_recall": 0.975, + "eval_mdu_ar_string_equality": 0.568, + "eval_mdu_ar_string_equality_opt": 0.552, + "eval_mdu_ar_tanimoto": 0.9, + "eval_mdu_ar_valid": 0.952, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.019335279241204262, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.661, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.659, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.194, + "eval_mdu_lum_test_ar_stable_precision": 0.662, + "eval_mdu_lum_test_ar_stable_recall": 0.588, + "eval_mdu_lum_test_ar_string_equality": 0.097, + "eval_mdu_lum_test_ar_string_equality_opt": 0.087, + "eval_mdu_lum_test_ar_tanimoto": 0.66, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 985.372, + "eval_mdu_samples_per_second": 23.907, + "eval_mdu_steps_per_second": 4.782, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.486, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.603, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.62, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.161, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.71, + "eval_mdu_uspto_markush_ar_valid": 0.892, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 18000 + }, + { + "epoch": 0.85, + "learning_rate": 0.00041016016016016016, + "loss": 0.0307, + "step": 18050 + }, + { + "epoch": 0.85, + "learning_rate": 0.0004099099099099099, + "loss": 0.0289, + "step": 18100 + }, + { + "epoch": 0.86, + "learning_rate": 0.0004096596596596597, + "loss": 0.0286, + "step": 18150 + }, + { + "epoch": 0.86, + "learning_rate": 0.0004094094094094094, + "loss": 0.0313, + "step": 18200 + }, + { + "epoch": 0.86, + "learning_rate": 0.0004091591591591592, + "loss": 0.0339, + "step": 18250 + }, + { + "epoch": 0.86, + "learning_rate": 0.0004089089089089089, + "loss": 0.0276, + "step": 18300 + }, + { + "epoch": 0.87, + "learning_rate": 0.00040865865865865865, + "loss": 0.0245, + "step": 18350 + }, + { + "epoch": 0.87, + "learning_rate": 0.0004084084084084084, + "loss": 0.0292, + "step": 18400 + }, + { + "epoch": 0.87, + "learning_rate": 0.00040815815815815816, + "loss": 0.0321, + "step": 18450 + }, + { + "epoch": 0.87, + "learning_rate": 0.0004079079079079079, + "loss": 0.0276, + "step": 18500 + }, + { + "epoch": 0.87, + "learning_rate": 0.0004076576576576577, + "loss": 0.0281, + "step": 18550 + }, + { + "epoch": 0.88, + "learning_rate": 0.0004074074074074074, + "loss": 0.027, + "step": 18600 + }, + { + "epoch": 0.88, + "learning_rate": 0.0004071571571571572, + "loss": 0.0351, + "step": 18650 + }, + { + "epoch": 0.88, + "learning_rate": 0.0004069069069069069, + "loss": 0.032, + "step": 18700 + }, + { + "epoch": 0.88, + "learning_rate": 0.0004066566566566567, + "loss": 0.0282, + "step": 18750 + }, + { + "epoch": 0.89, + "learning_rate": 0.0004064064064064064, + "loss": 0.0242, + "step": 18800 + }, + { + "epoch": 0.89, + "learning_rate": 0.00040615615615615617, + "loss": 0.0306, + "step": 18850 + }, + { + "epoch": 0.89, + "learning_rate": 0.0004059059059059059, + "loss": 0.0247, + "step": 18900 + }, + { + "epoch": 0.89, + "learning_rate": 0.00040565565565565563, + "loss": 0.029, + "step": 18950 + }, + { + "epoch": 0.9, + "learning_rate": 0.00040540540540540544, + "loss": 0.0304, + "step": 19000 + }, + { + "epoch": 0.9, + "learning_rate": 0.00040515515515515514, + "loss": 0.0296, + "step": 19050 + }, + { + "epoch": 0.9, + "learning_rate": 0.0004049049049049049, + "loss": 0.029, + "step": 19100 + }, + { + "epoch": 0.9, + "learning_rate": 0.00040465465465465466, + "loss": 0.0277, + "step": 19150 + }, + { + "epoch": 0.91, + "learning_rate": 0.0004044044044044044, + "loss": 0.0344, + "step": 19200 + }, + { + "epoch": 0.91, + "learning_rate": 0.00040415415415415417, + "loss": 0.0291, + "step": 19250 + }, + { + "epoch": 0.91, + "learning_rate": 0.00040390390390390393, + "loss": 0.0319, + "step": 19300 + }, + { + "epoch": 0.91, + "learning_rate": 0.00040365365365365363, + "loss": 0.0383, + "step": 19350 + }, + { + "epoch": 0.92, + "learning_rate": 0.00040340340340340344, + "loss": 0.0309, + "step": 19400 + }, + { + "epoch": 0.92, + "learning_rate": 0.00040315315315315314, + "loss": 0.0328, + "step": 19450 + }, + { + "epoch": 0.92, + "learning_rate": 0.00040290290290290296, + "loss": 0.0274, + "step": 19500 + }, + { + "epoch": 0.92, + "eval_mdu_accuracy": 0.9323377581120944, + "eval_mdu_ar_cxsmi_equality": 0.632, + "eval_mdu_ar_inchi_equality": 0.728, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.775, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.616, + "eval_mdu_ar_r": 0.889, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.673, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.986, + "eval_mdu_ar_string_equality": 0.624, + "eval_mdu_ar_string_equality_opt": 0.624, + "eval_mdu_ar_tanimoto": 0.917, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01909542642533779, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.359, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.612, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.632, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.263, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.663, + "eval_mdu_lum_test_ar_stable_recall": 0.601, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.589, + "eval_mdu_lum_test_ar_valid": 0.845, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 900.4329, + "eval_mdu_samples_per_second": 26.162, + "eval_mdu_steps_per_second": 5.233, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.243, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.446, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.623, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.243, + "eval_mdu_uspto_markush_ar_r": 0.545, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.658, + "eval_mdu_uspto_markush_ar_valid": 0.905, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 19500 + }, + { + "epoch": 0.92, + "learning_rate": 0.00040265265265265266, + "loss": 0.0288, + "step": 19550 + }, + { + "epoch": 0.92, + "learning_rate": 0.0004024024024024024, + "loss": 0.0329, + "step": 19600 + }, + { + "epoch": 0.93, + "learning_rate": 0.0004021521521521522, + "loss": 0.0305, + "step": 19650 + }, + { + "epoch": 0.93, + "learning_rate": 0.0004019019019019019, + "loss": 0.0343, + "step": 19700 + }, + { + "epoch": 0.93, + "learning_rate": 0.0004016516516516517, + "loss": 0.042, + "step": 19750 + }, + { + "epoch": 0.93, + "learning_rate": 0.0004014014014014014, + "loss": 0.0476, + "step": 19800 + }, + { + "epoch": 0.94, + "learning_rate": 0.00040115115115115115, + "loss": 0.0379, + "step": 19850 + }, + { + "epoch": 0.94, + "learning_rate": 0.0004009009009009009, + "loss": 0.0312, + "step": 19900 + }, + { + "epoch": 0.94, + "learning_rate": 0.00040065065065065066, + "loss": 0.0362, + "step": 19950 + }, + { + "epoch": 0.94, + "learning_rate": 0.0004004004004004004, + "loss": 0.0372, + "step": 20000 + }, + { + "epoch": 0.95, + "learning_rate": 0.0004001501501501502, + "loss": 0.034, + "step": 20050 + }, + { + "epoch": 0.95, + "learning_rate": 0.0003998998998998999, + "loss": 0.0356, + "step": 20100 + }, + { + "epoch": 0.95, + "learning_rate": 0.0003996496496496497, + "loss": 0.0361, + "step": 20150 + }, + { + "epoch": 0.95, + "learning_rate": 0.0003993993993993994, + "loss": 0.0315, + "step": 20200 + }, + { + "epoch": 0.96, + "learning_rate": 0.0003991491491491492, + "loss": 0.0335, + "step": 20250 + }, + { + "epoch": 0.96, + "learning_rate": 0.0003988988988988989, + "loss": 0.0339, + "step": 20300 + }, + { + "epoch": 0.96, + "learning_rate": 0.00039864864864864866, + "loss": 0.0373, + "step": 20350 + }, + { + "epoch": 0.96, + "learning_rate": 0.0003983983983983984, + "loss": 0.0389, + "step": 20400 + }, + { + "epoch": 0.96, + "learning_rate": 0.0003981481481481481, + "loss": 0.0338, + "step": 20450 + }, + { + "epoch": 0.97, + "learning_rate": 0.00039789789789789794, + "loss": 0.0361, + "step": 20500 + }, + { + "epoch": 0.97, + "learning_rate": 0.00039764764764764764, + "loss": 0.0348, + "step": 20550 + }, + { + "epoch": 0.97, + "learning_rate": 0.0003973973973973974, + "loss": 0.0295, + "step": 20600 + }, + { + "epoch": 0.97, + "learning_rate": 0.00039714714714714715, + "loss": 0.0331, + "step": 20650 + }, + { + "epoch": 0.98, + "learning_rate": 0.0003968968968968969, + "loss": 0.0291, + "step": 20700 + }, + { + "epoch": 0.98, + "learning_rate": 0.00039664664664664667, + "loss": 0.0299, + "step": 20750 + }, + { + "epoch": 0.98, + "learning_rate": 0.0003963963963963964, + "loss": 0.0351, + "step": 20800 + }, + { + "epoch": 0.98, + "learning_rate": 0.0003961461461461461, + "loss": 0.036, + "step": 20850 + }, + { + "epoch": 0.99, + "learning_rate": 0.00039589589589589594, + "loss": 0.0356, + "step": 20900 + }, + { + "epoch": 0.99, + "learning_rate": 0.00039564564564564564, + "loss": 0.0311, + "step": 20950 + }, + { + "epoch": 0.99, + "learning_rate": 0.00039539539539539545, + "loss": 0.0345, + "step": 21000 + }, + { + "epoch": 0.99, + "eval_mdu_accuracy": 0.938698377581121, + "eval_mdu_ar_cxsmi_equality": 0.656, + "eval_mdu_ar_inchi_equality": 0.784, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.798, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.64, + "eval_mdu_ar_r": 0.9, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.616, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.995, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.656, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.948, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01731818914413452, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.262, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.69, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.666, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.173, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.669, + "eval_mdu_lum_test_ar_stable_recall": 0.624, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.67, + "eval_mdu_lum_test_ar_valid": 0.922, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 939.044, + "eval_mdu_samples_per_second": 25.086, + "eval_mdu_steps_per_second": 5.018, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.216, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.5, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.617, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.216, + "eval_mdu_uspto_markush_ar_r": 0.657, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.183, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.731, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 21000 + }, + { + "epoch": 0.99, + "learning_rate": 0.00039514514514514516, + "loss": 0.0243, + "step": 21050 + }, + { + "epoch": 1.0, + "learning_rate": 0.00039489489489489486, + "loss": 0.0282, + "step": 21100 + }, + { + "epoch": 1.0, + "learning_rate": 0.00039464464464464467, + "loss": 0.0253, + "step": 21150 + }, + { + "epoch": 1.0, + "learning_rate": 0.00039439439439439437, + "loss": 0.0298, + "step": 21200 + }, + { + "epoch": 1.0, + "learning_rate": 0.0003941441441441442, + "loss": 0.0299, + "step": 21250 + }, + { + "epoch": 1.0, + "learning_rate": 0.0003938938938938939, + "loss": 0.024, + "step": 21300 + }, + { + "epoch": 1.01, + "learning_rate": 0.00039364364364364364, + "loss": 0.0289, + "step": 21350 + }, + { + "epoch": 1.01, + "learning_rate": 0.0003933933933933934, + "loss": 0.0287, + "step": 21400 + }, + { + "epoch": 1.01, + "learning_rate": 0.00039314314314314316, + "loss": 0.0273, + "step": 21450 + }, + { + "epoch": 1.01, + "learning_rate": 0.0003928928928928929, + "loss": 0.0309, + "step": 21500 + }, + { + "epoch": 1.02, + "learning_rate": 0.00039264264264264267, + "loss": 0.0379, + "step": 21550 + }, + { + "epoch": 1.02, + "learning_rate": 0.0003923923923923924, + "loss": 0.0325, + "step": 21600 + }, + { + "epoch": 1.02, + "learning_rate": 0.0003921421421421422, + "loss": 0.0299, + "step": 21650 + }, + { + "epoch": 1.02, + "learning_rate": 0.0003918918918918919, + "loss": 0.0342, + "step": 21700 + }, + { + "epoch": 1.03, + "learning_rate": 0.0003916416416416417, + "loss": 0.0302, + "step": 21750 + }, + { + "epoch": 1.03, + "learning_rate": 0.0003913913913913914, + "loss": 0.0267, + "step": 21800 + }, + { + "epoch": 1.03, + "learning_rate": 0.0003911411411411411, + "loss": 0.0293, + "step": 21850 + }, + { + "epoch": 1.03, + "learning_rate": 0.0003908908908908909, + "loss": 0.0264, + "step": 21900 + }, + { + "epoch": 1.04, + "learning_rate": 0.0003906406406406406, + "loss": 0.0272, + "step": 21950 + }, + { + "epoch": 1.04, + "learning_rate": 0.0003903903903903904, + "loss": 0.0267, + "step": 22000 + }, + { + "epoch": 1.04, + "learning_rate": 0.00039014014014014014, + "loss": 0.0271, + "step": 22050 + }, + { + "epoch": 1.04, + "learning_rate": 0.0003898898898898899, + "loss": 0.0285, + "step": 22100 + }, + { + "epoch": 1.04, + "learning_rate": 0.00038963963963963965, + "loss": 0.0274, + "step": 22150 + }, + { + "epoch": 1.05, + "learning_rate": 0.0003893893893893894, + "loss": 0.0263, + "step": 22200 + }, + { + "epoch": 1.05, + "learning_rate": 0.0003891391391391391, + "loss": 0.0248, + "step": 22250 + }, + { + "epoch": 1.05, + "learning_rate": 0.0003888888888888889, + "loss": 0.0289, + "step": 22300 + }, + { + "epoch": 1.05, + "learning_rate": 0.0003886386386386386, + "loss": 0.0286, + "step": 22350 + }, + { + "epoch": 1.06, + "learning_rate": 0.00038838838838838844, + "loss": 0.0308, + "step": 22400 + }, + { + "epoch": 1.06, + "learning_rate": 0.00038813813813813814, + "loss": 0.0283, + "step": 22450 + }, + { + "epoch": 1.06, + "learning_rate": 0.0003878878878878879, + "loss": 0.0247, + "step": 22500 + }, + { + "epoch": 1.06, + "eval_mdu_accuracy": 0.9349188790560472, + "eval_mdu_ar_cxsmi_equality": 0.656, + "eval_mdu_ar_inchi_equality": 0.768, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.792, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.624, + "eval_mdu_ar_r": 0.891, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.688, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.988, + "eval_mdu_ar_stable_recall": 0.977, + "eval_mdu_ar_string_equality": 0.64, + "eval_mdu_ar_string_equality_opt": 0.632, + "eval_mdu_ar_tanimoto": 0.92, + "eval_mdu_ar_valid": 0.96, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01729866862297058, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.733, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.641, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.205, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.646, + "eval_mdu_lum_test_ar_stable_recall": 0.598, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.673, + "eval_mdu_lum_test_ar_valid": 0.903, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 927.3281, + "eval_mdu_samples_per_second": 25.403, + "eval_mdu_steps_per_second": 5.081, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.257, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.514, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.637, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.257, + "eval_mdu_uspto_markush_ar_r": 0.628, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.711, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 22500 + }, + { + "epoch": 1.06, + "learning_rate": 0.00038763763763763765, + "loss": 0.0255, + "step": 22550 + }, + { + "epoch": 1.07, + "learning_rate": 0.00038738738738738736, + "loss": 0.0244, + "step": 22600 + }, + { + "epoch": 1.07, + "learning_rate": 0.00038713713713713717, + "loss": 0.0242, + "step": 22650 + }, + { + "epoch": 1.07, + "learning_rate": 0.00038688688688688687, + "loss": 0.0251, + "step": 22700 + }, + { + "epoch": 1.07, + "learning_rate": 0.0003866366366366366, + "loss": 0.0293, + "step": 22750 + }, + { + "epoch": 1.08, + "learning_rate": 0.0003863863863863864, + "loss": 0.0332, + "step": 22800 + }, + { + "epoch": 1.08, + "learning_rate": 0.00038613613613613614, + "loss": 0.0241, + "step": 22850 + }, + { + "epoch": 1.08, + "learning_rate": 0.0003858858858858859, + "loss": 0.028, + "step": 22900 + }, + { + "epoch": 1.08, + "learning_rate": 0.00038563563563563566, + "loss": 0.0242, + "step": 22950 + }, + { + "epoch": 1.08, + "learning_rate": 0.00038538538538538536, + "loss": 0.0288, + "step": 23000 + }, + { + "epoch": 1.09, + "learning_rate": 0.00038513513513513517, + "loss": 0.0276, + "step": 23050 + }, + { + "epoch": 1.09, + "learning_rate": 0.00038488488488488487, + "loss": 0.0248, + "step": 23100 + }, + { + "epoch": 1.09, + "learning_rate": 0.0003846346346346347, + "loss": 0.0235, + "step": 23150 + }, + { + "epoch": 1.09, + "learning_rate": 0.0003843843843843844, + "loss": 0.0292, + "step": 23200 + }, + { + "epoch": 1.1, + "learning_rate": 0.0003841341341341341, + "loss": 0.0275, + "step": 23250 + }, + { + "epoch": 1.1, + "learning_rate": 0.0003838838838838839, + "loss": 0.0257, + "step": 23300 + }, + { + "epoch": 1.1, + "learning_rate": 0.0003836336336336336, + "loss": 0.0267, + "step": 23350 + }, + { + "epoch": 1.1, + "learning_rate": 0.0003833833833833834, + "loss": 0.0252, + "step": 23400 + }, + { + "epoch": 1.11, + "learning_rate": 0.0003831331331331331, + "loss": 0.0291, + "step": 23450 + }, + { + "epoch": 1.11, + "learning_rate": 0.0003828828828828829, + "loss": 0.0236, + "step": 23500 + }, + { + "epoch": 1.11, + "learning_rate": 0.00038263263263263263, + "loss": 0.0265, + "step": 23550 + }, + { + "epoch": 1.11, + "learning_rate": 0.0003823823823823824, + "loss": 0.0242, + "step": 23600 + }, + { + "epoch": 1.12, + "learning_rate": 0.00038213213213213215, + "loss": 0.0265, + "step": 23650 + }, + { + "epoch": 1.12, + "learning_rate": 0.0003818818818818819, + "loss": 0.0227, + "step": 23700 + }, + { + "epoch": 1.12, + "learning_rate": 0.0003816316316316316, + "loss": 0.0248, + "step": 23750 + }, + { + "epoch": 1.12, + "learning_rate": 0.0003813813813813814, + "loss": 0.0303, + "step": 23800 + }, + { + "epoch": 1.12, + "learning_rate": 0.0003811311311311311, + "loss": 0.0209, + "step": 23850 + }, + { + "epoch": 1.13, + "learning_rate": 0.00038088088088088093, + "loss": 0.0256, + "step": 23900 + }, + { + "epoch": 1.13, + "learning_rate": 0.00038063063063063064, + "loss": 0.0316, + "step": 23950 + }, + { + "epoch": 1.13, + "learning_rate": 0.00038038038038038034, + "loss": 0.027, + "step": 24000 + }, + { + "epoch": 1.13, + "eval_mdu_accuracy": 0.9362094395280236, + "eval_mdu_ar_cxsmi_equality": 0.672, + "eval_mdu_ar_inchi_equality": 0.776, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.8, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.64, + "eval_mdu_ar_r": 0.904, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.673, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.987, + "eval_mdu_ar_stable_recall": 0.973, + "eval_mdu_ar_string_equality": 0.656, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.934, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.015559504739940166, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.456, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.741, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.097, + "eval_mdu_lum_test_ar_r": 0.65, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.25, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.664, + "eval_mdu_lum_test_ar_stable_recall": 0.62, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.69, + "eval_mdu_lum_test_ar_valid": 0.893, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 941.7481, + "eval_mdu_samples_per_second": 25.014, + "eval_mdu_steps_per_second": 5.003, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.23, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.419, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.527, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.23, + "eval_mdu_uspto_markush_ar_r": 0.566, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.199, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.634, + "eval_mdu_uspto_markush_ar_valid": 0.878, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 24000 + }, + { + "epoch": 1.13, + "learning_rate": 0.00038013013013013015, + "loss": 0.029, + "step": 24050 + }, + { + "epoch": 1.14, + "learning_rate": 0.00037987987987987985, + "loss": 0.0338, + "step": 24100 + }, + { + "epoch": 1.14, + "learning_rate": 0.00037962962962962966, + "loss": 0.0285, + "step": 24150 + }, + { + "epoch": 1.14, + "learning_rate": 0.00037937937937937937, + "loss": 0.0264, + "step": 24200 + }, + { + "epoch": 1.14, + "learning_rate": 0.0003791291291291291, + "loss": 0.0264, + "step": 24250 + }, + { + "epoch": 1.15, + "learning_rate": 0.0003788788788788789, + "loss": 0.0285, + "step": 24300 + }, + { + "epoch": 1.15, + "learning_rate": 0.00037862862862862864, + "loss": 0.0254, + "step": 24350 + }, + { + "epoch": 1.15, + "learning_rate": 0.0003783783783783784, + "loss": 0.0257, + "step": 24400 + }, + { + "epoch": 1.15, + "learning_rate": 0.00037812812812812815, + "loss": 0.0264, + "step": 24450 + }, + { + "epoch": 1.16, + "learning_rate": 0.00037787787787787786, + "loss": 0.0282, + "step": 24500 + }, + { + "epoch": 1.16, + "learning_rate": 0.00037762762762762767, + "loss": 0.0236, + "step": 24550 + }, + { + "epoch": 1.16, + "learning_rate": 0.00037737737737737737, + "loss": 0.0265, + "step": 24600 + }, + { + "epoch": 1.16, + "learning_rate": 0.0003771271271271272, + "loss": 0.0242, + "step": 24650 + }, + { + "epoch": 1.17, + "learning_rate": 0.0003768768768768769, + "loss": 0.024, + "step": 24700 + }, + { + "epoch": 1.17, + "learning_rate": 0.0003766266266266266, + "loss": 0.0232, + "step": 24750 + }, + { + "epoch": 1.17, + "learning_rate": 0.0003763763763763764, + "loss": 0.0266, + "step": 24800 + }, + { + "epoch": 1.17, + "learning_rate": 0.0003761261261261261, + "loss": 0.0211, + "step": 24850 + }, + { + "epoch": 1.17, + "learning_rate": 0.0003758758758758759, + "loss": 0.0244, + "step": 24900 + }, + { + "epoch": 1.18, + "learning_rate": 0.0003756256256256256, + "loss": 0.0294, + "step": 24950 + }, + { + "epoch": 1.18, + "learning_rate": 0.00037537537537537537, + "loss": 0.0262, + "step": 25000 + }, + { + "epoch": 1.18, + "learning_rate": 0.00037512512512512513, + "loss": 0.0263, + "step": 25050 + }, + { + "epoch": 1.18, + "learning_rate": 0.0003748748748748749, + "loss": 0.0303, + "step": 25100 + }, + { + "epoch": 1.19, + "learning_rate": 0.00037462462462462464, + "loss": 0.0257, + "step": 25150 + }, + { + "epoch": 1.19, + "learning_rate": 0.0003743743743743744, + "loss": 0.0298, + "step": 25200 + }, + { + "epoch": 1.19, + "learning_rate": 0.0003741241241241241, + "loss": 0.0236, + "step": 25250 + }, + { + "epoch": 1.19, + "learning_rate": 0.0003738738738738739, + "loss": 0.0223, + "step": 25300 + }, + { + "epoch": 1.2, + "learning_rate": 0.0003736236236236236, + "loss": 0.0253, + "step": 25350 + }, + { + "epoch": 1.2, + "learning_rate": 0.00037337337337337343, + "loss": 0.0244, + "step": 25400 + }, + { + "epoch": 1.2, + "learning_rate": 0.00037312312312312313, + "loss": 0.0272, + "step": 25450 + }, + { + "epoch": 1.2, + "learning_rate": 0.00037287287287287283, + "loss": 0.0267, + "step": 25500 + }, + { + "epoch": 1.2, + "eval_mdu_accuracy": 0.9377765486725663, + "eval_mdu_ar_cxsmi_equality": 0.688, + "eval_mdu_ar_inchi_equality": 0.792, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.799, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.648, + "eval_mdu_ar_r": 0.898, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.744, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.988, + "eval_mdu_ar_stable_recall": 0.976, + "eval_mdu_ar_string_equality": 0.672, + "eval_mdu_ar_string_equality_opt": 0.68, + "eval_mdu_ar_tanimoto": 0.936, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.016951479017734528, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.398, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.618, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.654, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.212, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.671, + "eval_mdu_lum_test_ar_stable_recall": 0.607, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.677, + "eval_mdu_lum_test_ar_valid": 0.893, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 956.0004, + "eval_mdu_samples_per_second": 24.641, + "eval_mdu_steps_per_second": 4.929, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.257, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.663, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.257, + "eval_mdu_uspto_markush_ar_r": 0.685, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.204, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.75, + "eval_mdu_uspto_markush_ar_valid": 0.905, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 25500 + }, + { + "epoch": 1.21, + "learning_rate": 0.00037262262262262265, + "loss": 0.0299, + "step": 25550 + }, + { + "epoch": 1.21, + "learning_rate": 0.00037237237237237235, + "loss": 0.0231, + "step": 25600 + }, + { + "epoch": 1.21, + "learning_rate": 0.00037212212212212216, + "loss": 0.023, + "step": 25650 + }, + { + "epoch": 1.21, + "learning_rate": 0.00037187187187187186, + "loss": 0.0286, + "step": 25700 + }, + { + "epoch": 1.21, + "learning_rate": 0.0003716216216216216, + "loss": 0.0229, + "step": 25750 + }, + { + "epoch": 1.22, + "learning_rate": 0.0003713713713713714, + "loss": 0.0244, + "step": 25800 + }, + { + "epoch": 1.22, + "learning_rate": 0.00037112112112112113, + "loss": 0.0242, + "step": 25850 + }, + { + "epoch": 1.22, + "learning_rate": 0.0003708708708708709, + "loss": 0.0256, + "step": 25900 + }, + { + "epoch": 1.22, + "learning_rate": 0.00037062062062062065, + "loss": 0.0241, + "step": 25950 + }, + { + "epoch": 1.23, + "learning_rate": 0.00037037037037037035, + "loss": 0.028, + "step": 26000 + }, + { + "epoch": 1.23, + "learning_rate": 0.00037012012012012016, + "loss": 0.0266, + "step": 26050 + }, + { + "epoch": 1.23, + "learning_rate": 0.00036986986986986987, + "loss": 0.0248, + "step": 26100 + }, + { + "epoch": 1.23, + "learning_rate": 0.0003696196196196197, + "loss": 0.0237, + "step": 26150 + }, + { + "epoch": 1.24, + "learning_rate": 0.0003693693693693694, + "loss": 0.0285, + "step": 26200 + }, + { + "epoch": 1.24, + "learning_rate": 0.0003691191191191191, + "loss": 0.0322, + "step": 26250 + }, + { + "epoch": 1.24, + "learning_rate": 0.0003688688688688689, + "loss": 0.0332, + "step": 26300 + }, + { + "epoch": 1.24, + "learning_rate": 0.0003686186186186186, + "loss": 0.0283, + "step": 26350 + }, + { + "epoch": 1.25, + "learning_rate": 0.0003683683683683684, + "loss": 0.0331, + "step": 26400 + }, + { + "epoch": 1.25, + "learning_rate": 0.0003681181181181181, + "loss": 0.0341, + "step": 26450 + }, + { + "epoch": 1.25, + "learning_rate": 0.00036786786786786787, + "loss": 0.0295, + "step": 26500 + }, + { + "epoch": 1.25, + "learning_rate": 0.0003676176176176176, + "loss": 0.0264, + "step": 26550 + }, + { + "epoch": 1.25, + "learning_rate": 0.0003673673673673674, + "loss": 0.0247, + "step": 26600 + }, + { + "epoch": 1.26, + "learning_rate": 0.00036711711711711714, + "loss": 0.029, + "step": 26650 + }, + { + "epoch": 1.26, + "learning_rate": 0.0003668668668668669, + "loss": 0.0255, + "step": 26700 + }, + { + "epoch": 1.26, + "learning_rate": 0.0003666166166166166, + "loss": 0.0253, + "step": 26750 + }, + { + "epoch": 1.26, + "learning_rate": 0.0003663663663663664, + "loss": 0.0269, + "step": 26800 + }, + { + "epoch": 1.27, + "learning_rate": 0.0003661161161161161, + "loss": 0.0242, + "step": 26850 + }, + { + "epoch": 1.27, + "learning_rate": 0.0003658658658658659, + "loss": 0.0309, + "step": 26900 + }, + { + "epoch": 1.27, + "learning_rate": 0.00036561561561561563, + "loss": 0.0271, + "step": 26950 + }, + { + "epoch": 1.27, + "learning_rate": 0.00036536536536536533, + "loss": 0.0296, + "step": 27000 + }, + { + "epoch": 1.27, + "eval_mdu_accuracy": 0.9397123893805309, + "eval_mdu_ar_cxsmi_equality": 0.624, + "eval_mdu_ar_inchi_equality": 0.728, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.793, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.6, + "eval_mdu_ar_r": 0.881, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.625, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.987, + "eval_mdu_ar_stable_recall": 0.975, + "eval_mdu_ar_string_equality": 0.624, + "eval_mdu_ar_string_equality_opt": 0.632, + "eval_mdu_ar_tanimoto": 0.914, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01819358579814434, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.693, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.687, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.666, + "eval_mdu_lum_test_ar_stable_recall": 0.619, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.67, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 935.2528, + "eval_mdu_samples_per_second": 25.188, + "eval_mdu_steps_per_second": 5.038, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.514, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.685, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.659, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.172, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.725, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 27000 + }, + { + "epoch": 1.28, + "learning_rate": 0.00036511511511511514, + "loss": 0.0299, + "step": 27050 + }, + { + "epoch": 1.28, + "learning_rate": 0.00036486486486486485, + "loss": 0.031, + "step": 27100 + }, + { + "epoch": 1.28, + "learning_rate": 0.00036461461461461466, + "loss": 0.03, + "step": 27150 + }, + { + "epoch": 1.28, + "learning_rate": 0.00036436436436436436, + "loss": 0.0275, + "step": 27200 + }, + { + "epoch": 1.29, + "learning_rate": 0.0003641141141141141, + "loss": 0.0303, + "step": 27250 + }, + { + "epoch": 1.29, + "learning_rate": 0.0003638638638638639, + "loss": 0.0259, + "step": 27300 + }, + { + "epoch": 1.29, + "learning_rate": 0.00036361361361361363, + "loss": 0.0251, + "step": 27350 + }, + { + "epoch": 1.29, + "learning_rate": 0.0003633633633633634, + "loss": 0.0263, + "step": 27400 + }, + { + "epoch": 1.29, + "learning_rate": 0.00036311311311311315, + "loss": 0.0252, + "step": 27450 + }, + { + "epoch": 1.3, + "learning_rate": 0.00036286286286286285, + "loss": 0.0248, + "step": 27500 + }, + { + "epoch": 1.3, + "learning_rate": 0.00036261261261261266, + "loss": 0.0248, + "step": 27550 + }, + { + "epoch": 1.3, + "learning_rate": 0.00036236236236236236, + "loss": 0.0247, + "step": 27600 + }, + { + "epoch": 1.3, + "learning_rate": 0.0003621121121121121, + "loss": 0.0265, + "step": 27650 + }, + { + "epoch": 1.31, + "learning_rate": 0.0003618618618618619, + "loss": 0.0301, + "step": 27700 + }, + { + "epoch": 1.31, + "learning_rate": 0.0003616116116116116, + "loss": 0.0244, + "step": 27750 + }, + { + "epoch": 1.31, + "learning_rate": 0.0003613613613613614, + "loss": 0.0286, + "step": 27800 + }, + { + "epoch": 1.31, + "learning_rate": 0.0003611111111111111, + "loss": 0.0256, + "step": 27850 + }, + { + "epoch": 1.32, + "learning_rate": 0.0003608608608608609, + "loss": 0.0282, + "step": 27900 + }, + { + "epoch": 1.32, + "learning_rate": 0.0003606106106106106, + "loss": 0.022, + "step": 27950 + }, + { + "epoch": 1.32, + "learning_rate": 0.00036036036036036037, + "loss": 0.0224, + "step": 28000 + }, + { + "epoch": 1.32, + "learning_rate": 0.0003601101101101101, + "loss": 0.0269, + "step": 28050 + }, + { + "epoch": 1.33, + "learning_rate": 0.0003598598598598599, + "loss": 0.0241, + "step": 28100 + }, + { + "epoch": 1.33, + "learning_rate": 0.00035960960960960964, + "loss": 0.024, + "step": 28150 + }, + { + "epoch": 1.33, + "learning_rate": 0.0003593593593593594, + "loss": 0.0266, + "step": 28200 + }, + { + "epoch": 1.33, + "learning_rate": 0.0003591091091091091, + "loss": 0.0215, + "step": 28250 + }, + { + "epoch": 1.33, + "learning_rate": 0.0003588588588588589, + "loss": 0.0263, + "step": 28300 + }, + { + "epoch": 1.34, + "learning_rate": 0.0003586086086086086, + "loss": 0.0774, + "step": 28350 + }, + { + "epoch": 1.34, + "learning_rate": 0.0003583583583583583, + "loss": 0.0387, + "step": 28400 + }, + { + "epoch": 1.34, + "learning_rate": 0.0003581081081081081, + "loss": 0.0489, + "step": 28450 + }, + { + "epoch": 1.34, + "learning_rate": 0.00035785785785785783, + "loss": 0.039, + "step": 28500 + }, + { + "epoch": 1.34, + "eval_mdu_accuracy": 0.9351032448377581, + "eval_mdu_ar_cxsmi_equality": 0.656, + "eval_mdu_ar_inchi_equality": 0.792, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.78, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.632, + "eval_mdu_ar_r": 0.886, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.583, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.999, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.64, + "eval_mdu_ar_string_equality_opt": 0.632, + "eval_mdu_ar_tanimoto": 0.926, + "eval_mdu_ar_valid": 0.944, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01741224341094494, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.58, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.637, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.646, + "eval_mdu_lum_test_ar_stable_recall": 0.607, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.65, + "eval_mdu_lum_test_ar_valid": 0.854, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 915.5648, + "eval_mdu_samples_per_second": 25.729, + "eval_mdu_steps_per_second": 5.147, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.203, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.405, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.51, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.203, + "eval_mdu_uspto_markush_ar_r": 0.562, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.151, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.627, + "eval_mdu_uspto_markush_ar_valid": 0.865, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 28500 + }, + { + "epoch": 1.35, + "learning_rate": 0.00035760760760760764, + "loss": 0.0338, + "step": 28550 + }, + { + "epoch": 1.35, + "learning_rate": 0.00035735735735735734, + "loss": 0.0395, + "step": 28600 + }, + { + "epoch": 1.35, + "learning_rate": 0.0003571071071071071, + "loss": 0.0275, + "step": 28650 + }, + { + "epoch": 1.35, + "learning_rate": 0.00035685685685685686, + "loss": 0.0294, + "step": 28700 + }, + { + "epoch": 1.36, + "learning_rate": 0.0003566066066066066, + "loss": 0.0268, + "step": 28750 + }, + { + "epoch": 1.36, + "learning_rate": 0.00035635635635635637, + "loss": 0.0245, + "step": 28800 + }, + { + "epoch": 1.36, + "learning_rate": 0.00035610610610610613, + "loss": 0.0294, + "step": 28850 + }, + { + "epoch": 1.36, + "learning_rate": 0.00035585585585585583, + "loss": 0.0281, + "step": 28900 + }, + { + "epoch": 1.37, + "learning_rate": 0.00035560560560560564, + "loss": 0.0251, + "step": 28950 + }, + { + "epoch": 1.37, + "learning_rate": 0.00035535535535535535, + "loss": 0.025, + "step": 29000 + }, + { + "epoch": 1.37, + "learning_rate": 0.00035510510510510516, + "loss": 0.0273, + "step": 29050 + }, + { + "epoch": 1.37, + "learning_rate": 0.00035485485485485486, + "loss": 0.0221, + "step": 29100 + }, + { + "epoch": 1.37, + "learning_rate": 0.00035460460460460456, + "loss": 0.0243, + "step": 29150 + }, + { + "epoch": 1.38, + "learning_rate": 0.0003543543543543544, + "loss": 0.0282, + "step": 29200 + }, + { + "epoch": 1.38, + "learning_rate": 0.0003541041041041041, + "loss": 0.0247, + "step": 29250 + }, + { + "epoch": 1.38, + "learning_rate": 0.0003538538538538539, + "loss": 0.0228, + "step": 29300 + }, + { + "epoch": 1.38, + "learning_rate": 0.0003536036036036036, + "loss": 0.0251, + "step": 29350 + }, + { + "epoch": 1.39, + "learning_rate": 0.00035335335335335335, + "loss": 0.0256, + "step": 29400 + }, + { + "epoch": 1.39, + "learning_rate": 0.0003531031031031031, + "loss": 0.0241, + "step": 29450 + }, + { + "epoch": 1.39, + "learning_rate": 0.00035285285285285286, + "loss": 0.0245, + "step": 29500 + }, + { + "epoch": 1.39, + "learning_rate": 0.0003526026026026026, + "loss": 0.0249, + "step": 29550 + }, + { + "epoch": 1.4, + "learning_rate": 0.0003523523523523524, + "loss": 0.0258, + "step": 29600 + }, + { + "epoch": 1.4, + "learning_rate": 0.0003521021021021021, + "loss": 0.0302, + "step": 29650 + }, + { + "epoch": 1.4, + "learning_rate": 0.0003518518518518519, + "loss": 0.0311, + "step": 29700 + }, + { + "epoch": 1.4, + "learning_rate": 0.0003516016016016016, + "loss": 0.0251, + "step": 29750 + }, + { + "epoch": 1.41, + "learning_rate": 0.00035135135135135135, + "loss": 0.0257, + "step": 29800 + }, + { + "epoch": 1.41, + "learning_rate": 0.0003511011011011011, + "loss": 0.0251, + "step": 29850 + }, + { + "epoch": 1.41, + "learning_rate": 0.0003508508508508508, + "loss": 0.0227, + "step": 29900 + }, + { + "epoch": 1.41, + "learning_rate": 0.0003506006006006006, + "loss": 0.0242, + "step": 29950 + }, + { + "epoch": 1.41, + "learning_rate": 0.0003503503503503503, + "loss": 0.0239, + "step": 30000 + }, + { + "epoch": 1.41, + "eval_mdu_accuracy": 0.9372234513274337, + "eval_mdu_ar_cxsmi_equality": 0.664, + "eval_mdu_ar_inchi_equality": 0.776, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.851, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.64, + "eval_mdu_ar_r": 0.898, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.613, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.989, + "eval_mdu_ar_stable_recall": 0.974, + "eval_mdu_ar_string_equality": 0.672, + "eval_mdu_ar_string_equality_opt": 0.672, + "eval_mdu_ar_tanimoto": 0.948, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01519994717091322, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.33, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.652, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.097, + "eval_mdu_lum_test_ar_r": 0.669, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.657, + "eval_mdu_lum_test_ar_stable_recall": 0.611, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.67, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 936.1751, + "eval_mdu_samples_per_second": 25.163, + "eval_mdu_steps_per_second": 5.033, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.176, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.432, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.618, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.176, + "eval_mdu_uspto_markush_ar_r": 0.587, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.204, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.67, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 30000 + }, + { + "epoch": 1.42, + "learning_rate": 0.00035010010010010014, + "loss": 0.0326, + "step": 30050 + }, + { + "epoch": 1.42, + "learning_rate": 0.00034984984984984984, + "loss": 0.0338, + "step": 30100 + }, + { + "epoch": 1.42, + "learning_rate": 0.0003495995995995996, + "loss": 0.0239, + "step": 30150 + }, + { + "epoch": 1.42, + "learning_rate": 0.00034934934934934935, + "loss": 0.0248, + "step": 30200 + }, + { + "epoch": 1.43, + "learning_rate": 0.0003490990990990991, + "loss": 0.0287, + "step": 30250 + }, + { + "epoch": 1.43, + "learning_rate": 0.00034884884884884887, + "loss": 0.0223, + "step": 30300 + }, + { + "epoch": 1.43, + "learning_rate": 0.0003485985985985986, + "loss": 0.0241, + "step": 30350 + }, + { + "epoch": 1.43, + "learning_rate": 0.00034834834834834833, + "loss": 0.023, + "step": 30400 + }, + { + "epoch": 1.44, + "learning_rate": 0.00034809809809809814, + "loss": 0.0238, + "step": 30450 + }, + { + "epoch": 1.44, + "learning_rate": 0.00034784784784784784, + "loss": 0.0245, + "step": 30500 + }, + { + "epoch": 1.44, + "learning_rate": 0.0003475975975975976, + "loss": 0.0284, + "step": 30550 + }, + { + "epoch": 1.44, + "learning_rate": 0.00034734734734734736, + "loss": 0.0259, + "step": 30600 + }, + { + "epoch": 1.45, + "learning_rate": 0.00034709709709709706, + "loss": 0.0216, + "step": 30650 + }, + { + "epoch": 1.45, + "learning_rate": 0.00034684684684684687, + "loss": 0.0284, + "step": 30700 + }, + { + "epoch": 1.45, + "learning_rate": 0.0003465965965965966, + "loss": 0.0225, + "step": 30750 + }, + { + "epoch": 1.45, + "learning_rate": 0.0003463463463463464, + "loss": 0.0259, + "step": 30800 + }, + { + "epoch": 1.46, + "learning_rate": 0.0003460960960960961, + "loss": 0.0223, + "step": 30850 + }, + { + "epoch": 1.46, + "learning_rate": 0.00034584584584584585, + "loss": 0.023, + "step": 30900 + }, + { + "epoch": 1.46, + "learning_rate": 0.0003455955955955956, + "loss": 0.0262, + "step": 30950 + }, + { + "epoch": 1.46, + "learning_rate": 0.00034534534534534536, + "loss": 0.058, + "step": 31000 + }, + { + "epoch": 1.46, + "learning_rate": 0.0003450950950950951, + "loss": 0.0253, + "step": 31050 + }, + { + "epoch": 1.47, + "learning_rate": 0.0003448448448448449, + "loss": 0.0454, + "step": 31100 + }, + { + "epoch": 1.47, + "learning_rate": 0.0003445945945945946, + "loss": 0.0667, + "step": 31150 + }, + { + "epoch": 1.47, + "learning_rate": 0.0003443443443443444, + "loss": 0.0429, + "step": 31200 + }, + { + "epoch": 1.47, + "learning_rate": 0.0003440940940940941, + "loss": 0.2039, + "step": 31250 + }, + { + "epoch": 1.48, + "learning_rate": 0.00034384384384384385, + "loss": 0.1794, + "step": 31300 + }, + { + "epoch": 1.48, + "learning_rate": 0.0003435935935935936, + "loss": 0.0781, + "step": 31350 + }, + { + "epoch": 1.48, + "learning_rate": 0.0003433433433433433, + "loss": 0.0652, + "step": 31400 + }, + { + "epoch": 1.48, + "learning_rate": 0.0003430930930930931, + "loss": 0.1456, + "step": 31450 + }, + { + "epoch": 1.49, + "learning_rate": 0.0003428428428428428, + "loss": 0.0516, + "step": 31500 + }, + { + "epoch": 1.49, + "eval_mdu_accuracy": 0.9326143067846607, + "eval_mdu_ar_cxsmi_equality": 0.648, + "eval_mdu_ar_inchi_equality": 0.76, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.783, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.624, + "eval_mdu_ar_r": 0.887, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.548, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.92, + "eval_mdu_ar_stable_precision": 0.992, + "eval_mdu_ar_stable_recall": 0.979, + "eval_mdu_ar_string_equality": 0.632, + "eval_mdu_ar_string_equality_opt": 0.64, + "eval_mdu_ar_tanimoto": 0.919, + "eval_mdu_ar_valid": 0.952, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.02286059595644474, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.32, + "eval_mdu_lum_test_ar_inchi_equality": 0.466, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.626, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.651, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.308, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.252, + "eval_mdu_lum_test_ar_stable_precision": 0.679, + "eval_mdu_lum_test_ar_stable_recall": 0.616, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.678, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 945.9113, + "eval_mdu_samples_per_second": 24.904, + "eval_mdu_steps_per_second": 4.981, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.216, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.392, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.583, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.216, + "eval_mdu_uspto_markush_ar_r": 0.571, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.172, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.646, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 31500 + }, + { + "epoch": 1.49, + "learning_rate": 0.00034259259259259263, + "loss": 0.0339, + "step": 31550 + }, + { + "epoch": 1.49, + "learning_rate": 0.00034234234234234234, + "loss": 0.0327, + "step": 31600 + }, + { + "epoch": 1.49, + "learning_rate": 0.0003420920920920921, + "loss": 0.0298, + "step": 31650 + }, + { + "epoch": 1.5, + "learning_rate": 0.00034184184184184185, + "loss": 0.0341, + "step": 31700 + }, + { + "epoch": 1.5, + "learning_rate": 0.0003415915915915916, + "loss": 0.0291, + "step": 31750 + }, + { + "epoch": 1.5, + "learning_rate": 0.00034134134134134137, + "loss": 0.0333, + "step": 31800 + }, + { + "epoch": 1.5, + "learning_rate": 0.0003410910910910911, + "loss": 0.0277, + "step": 31850 + }, + { + "epoch": 1.5, + "learning_rate": 0.0003408408408408408, + "loss": 0.0334, + "step": 31900 + }, + { + "epoch": 1.51, + "learning_rate": 0.00034059059059059064, + "loss": 0.0308, + "step": 31950 + }, + { + "epoch": 1.51, + "learning_rate": 0.00034034034034034034, + "loss": 0.0363, + "step": 32000 + }, + { + "epoch": 1.51, + "learning_rate": 0.0003400900900900901, + "loss": 0.0342, + "step": 32050 + }, + { + "epoch": 1.51, + "learning_rate": 0.00033983983983983985, + "loss": 0.0334, + "step": 32100 + }, + { + "epoch": 1.52, + "learning_rate": 0.00033958958958958956, + "loss": 0.0299, + "step": 32150 + }, + { + "epoch": 1.52, + "learning_rate": 0.00033933933933933937, + "loss": 0.0302, + "step": 32200 + }, + { + "epoch": 1.52, + "learning_rate": 0.00033908908908908907, + "loss": 0.0317, + "step": 32250 + }, + { + "epoch": 1.52, + "learning_rate": 0.0003388388388388389, + "loss": 0.0359, + "step": 32300 + }, + { + "epoch": 1.53, + "learning_rate": 0.0003385885885885886, + "loss": 0.0345, + "step": 32350 + }, + { + "epoch": 1.53, + "learning_rate": 0.00033833833833833834, + "loss": 0.0321, + "step": 32400 + }, + { + "epoch": 1.53, + "learning_rate": 0.0003380880880880881, + "loss": 0.031, + "step": 32450 + }, + { + "epoch": 1.53, + "learning_rate": 0.00033783783783783786, + "loss": 0.0296, + "step": 32500 + }, + { + "epoch": 1.54, + "learning_rate": 0.0003375875875875876, + "loss": 0.029, + "step": 32550 + }, + { + "epoch": 1.54, + "learning_rate": 0.00033733733733733737, + "loss": 0.0263, + "step": 32600 + }, + { + "epoch": 1.54, + "learning_rate": 0.0003370870870870871, + "loss": 0.0238, + "step": 32650 + }, + { + "epoch": 1.54, + "learning_rate": 0.00033683683683683683, + "loss": 0.0281, + "step": 32700 + }, + { + "epoch": 1.54, + "learning_rate": 0.0003365865865865866, + "loss": 0.039, + "step": 32750 + }, + { + "epoch": 1.55, + "learning_rate": 0.00033633633633633635, + "loss": 0.0235, + "step": 32800 + }, + { + "epoch": 1.55, + "learning_rate": 0.0003360860860860861, + "loss": 0.0263, + "step": 32850 + }, + { + "epoch": 1.55, + "learning_rate": 0.0003358358358358358, + "loss": 0.0255, + "step": 32900 + }, + { + "epoch": 1.55, + "learning_rate": 0.0003355855855855856, + "loss": 0.0287, + "step": 32950 + }, + { + "epoch": 1.56, + "learning_rate": 0.0003353353353353353, + "loss": 0.0225, + "step": 33000 + }, + { + "epoch": 1.56, + "eval_mdu_accuracy": 0.9386061946902655, + "eval_mdu_ar_cxsmi_equality": 0.68, + "eval_mdu_ar_inchi_equality": 0.8, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.834, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.664, + "eval_mdu_ar_r": 0.92, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.613, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.999, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.64, + "eval_mdu_ar_string_equality_opt": 0.64, + "eval_mdu_ar_tanimoto": 0.949, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.015204579569399357, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.698, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.695, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.669, + "eval_mdu_lum_test_ar_stable_recall": 0.62, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.711, + "eval_mdu_lum_test_ar_valid": 0.922, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 938.0386, + "eval_mdu_samples_per_second": 25.113, + "eval_mdu_steps_per_second": 5.023, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.23, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.486, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.603, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.23, + "eval_mdu_uspto_markush_ar_r": 0.645, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.124, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.659, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 33000 + }, + { + "epoch": 1.56, + "learning_rate": 0.00033508508508508513, + "loss": 0.0239, + "step": 33050 + }, + { + "epoch": 1.56, + "learning_rate": 0.00033483483483483483, + "loss": 0.0223, + "step": 33100 + }, + { + "epoch": 1.56, + "learning_rate": 0.0003345845845845846, + "loss": 0.0209, + "step": 33150 + }, + { + "epoch": 1.57, + "learning_rate": 0.00033433433433433435, + "loss": 0.0234, + "step": 33200 + }, + { + "epoch": 1.57, + "learning_rate": 0.0003340840840840841, + "loss": 0.0236, + "step": 33250 + }, + { + "epoch": 1.57, + "learning_rate": 0.00033383383383383386, + "loss": 0.0279, + "step": 33300 + }, + { + "epoch": 1.57, + "learning_rate": 0.0003335835835835836, + "loss": 0.0258, + "step": 33350 + }, + { + "epoch": 1.58, + "learning_rate": 0.0003333333333333333, + "loss": 0.0218, + "step": 33400 + }, + { + "epoch": 1.58, + "learning_rate": 0.0003330830830830831, + "loss": 0.0249, + "step": 33450 + }, + { + "epoch": 1.58, + "learning_rate": 0.00033283283283283284, + "loss": 0.0244, + "step": 33500 + }, + { + "epoch": 1.58, + "learning_rate": 0.0003325825825825826, + "loss": 0.0248, + "step": 33550 + }, + { + "epoch": 1.58, + "learning_rate": 0.00033233233233233235, + "loss": 0.0273, + "step": 33600 + }, + { + "epoch": 1.59, + "learning_rate": 0.00033208208208208205, + "loss": 0.024, + "step": 33650 + }, + { + "epoch": 1.59, + "learning_rate": 0.00033183183183183186, + "loss": 0.0245, + "step": 33700 + }, + { + "epoch": 1.59, + "learning_rate": 0.00033158158158158157, + "loss": 0.0283, + "step": 33750 + }, + { + "epoch": 1.59, + "learning_rate": 0.0003313313313313314, + "loss": 0.0256, + "step": 33800 + }, + { + "epoch": 1.6, + "learning_rate": 0.0003310810810810811, + "loss": 0.0283, + "step": 33850 + }, + { + "epoch": 1.6, + "learning_rate": 0.00033083083083083084, + "loss": 0.0234, + "step": 33900 + }, + { + "epoch": 1.6, + "learning_rate": 0.0003305805805805806, + "loss": 0.0203, + "step": 33950 + }, + { + "epoch": 1.6, + "learning_rate": 0.00033033033033033035, + "loss": 0.0219, + "step": 34000 + }, + { + "epoch": 1.61, + "learning_rate": 0.0003300800800800801, + "loss": 0.0224, + "step": 34050 + }, + { + "epoch": 1.61, + "learning_rate": 0.00032982982982982987, + "loss": 0.0255, + "step": 34100 + }, + { + "epoch": 1.61, + "learning_rate": 0.00032957957957957957, + "loss": 0.0245, + "step": 34150 + }, + { + "epoch": 1.61, + "learning_rate": 0.00032932932932932933, + "loss": 0.0236, + "step": 34200 + }, + { + "epoch": 1.62, + "learning_rate": 0.0003290790790790791, + "loss": 0.0258, + "step": 34250 + }, + { + "epoch": 1.62, + "learning_rate": 0.00032882882882882884, + "loss": 0.0262, + "step": 34300 + }, + { + "epoch": 1.62, + "learning_rate": 0.0003285785785785786, + "loss": 0.023, + "step": 34350 + }, + { + "epoch": 1.62, + "learning_rate": 0.0003283283283283283, + "loss": 0.0439, + "step": 34400 + }, + { + "epoch": 1.62, + "learning_rate": 0.0003280780780780781, + "loss": 0.0253, + "step": 34450 + }, + { + "epoch": 1.63, + "learning_rate": 0.0003278278278278278, + "loss": 0.0242, + "step": 34500 + }, + { + "epoch": 1.63, + "eval_mdu_accuracy": 0.93952802359882, + "eval_mdu_ar_cxsmi_equality": 0.704, + "eval_mdu_ar_inchi_equality": 0.8, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.798, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.656, + "eval_mdu_ar_r": 0.908, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.685, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.928, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.982, + "eval_mdu_ar_string_equality": 0.696, + "eval_mdu_ar_string_equality_opt": 0.704, + "eval_mdu_ar_tanimoto": 0.942, + "eval_mdu_ar_valid": 0.96, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.012898268178105354, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.73, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.683, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.224, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.67, + "eval_mdu_lum_test_ar_stable_recall": 0.629, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.688, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 950.346, + "eval_mdu_samples_per_second": 24.788, + "eval_mdu_steps_per_second": 4.958, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.682, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.682, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.167, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.758, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 34500 + }, + { + "epoch": 1.63, + "learning_rate": 0.0003275775775775776, + "loss": 0.0258, + "step": 34550 + }, + { + "epoch": 1.63, + "learning_rate": 0.00032732732732732733, + "loss": 0.026, + "step": 34600 + }, + { + "epoch": 1.63, + "learning_rate": 0.0003270770770770771, + "loss": 0.027, + "step": 34650 + }, + { + "epoch": 1.64, + "learning_rate": 0.00032682682682682684, + "loss": 0.0245, + "step": 34700 + }, + { + "epoch": 1.64, + "learning_rate": 0.0003265765765765766, + "loss": 0.0239, + "step": 34750 + }, + { + "epoch": 1.64, + "learning_rate": 0.0003263263263263263, + "loss": 0.0287, + "step": 34800 + }, + { + "epoch": 1.64, + "learning_rate": 0.0003260760760760761, + "loss": 0.0269, + "step": 34850 + }, + { + "epoch": 1.65, + "learning_rate": 0.0003258258258258258, + "loss": 0.0305, + "step": 34900 + }, + { + "epoch": 1.65, + "learning_rate": 0.0003255755755755756, + "loss": 0.0274, + "step": 34950 + }, + { + "epoch": 1.65, + "learning_rate": 0.00032532532532532533, + "loss": 0.021, + "step": 35000 + }, + { + "epoch": 1.65, + "learning_rate": 0.00032507507507507504, + "loss": 0.0265, + "step": 35050 + }, + { + "epoch": 1.66, + "learning_rate": 0.00032482482482482485, + "loss": 0.0275, + "step": 35100 + }, + { + "epoch": 1.66, + "learning_rate": 0.00032457457457457455, + "loss": 0.0446, + "step": 35150 + }, + { + "epoch": 1.66, + "learning_rate": 0.00032432432432432436, + "loss": 0.0303, + "step": 35200 + }, + { + "epoch": 1.66, + "learning_rate": 0.00032407407407407406, + "loss": 0.024, + "step": 35250 + }, + { + "epoch": 1.66, + "learning_rate": 0.0003238238238238238, + "loss": 0.0217, + "step": 35300 + }, + { + "epoch": 1.67, + "learning_rate": 0.0003235735735735736, + "loss": 0.0304, + "step": 35350 + }, + { + "epoch": 1.67, + "learning_rate": 0.00032332332332332334, + "loss": 0.0217, + "step": 35400 + }, + { + "epoch": 1.67, + "learning_rate": 0.0003230730730730731, + "loss": 0.0225, + "step": 35450 + }, + { + "epoch": 1.67, + "learning_rate": 0.00032282282282282285, + "loss": 0.0228, + "step": 35500 + }, + { + "epoch": 1.68, + "learning_rate": 0.00032257257257257255, + "loss": 0.0264, + "step": 35550 + }, + { + "epoch": 1.68, + "learning_rate": 0.0003223223223223223, + "loss": 0.0274, + "step": 35600 + }, + { + "epoch": 1.68, + "learning_rate": 0.00032207207207207207, + "loss": 0.0185, + "step": 35650 + }, + { + "epoch": 1.68, + "learning_rate": 0.0003218218218218218, + "loss": 0.0243, + "step": 35700 + }, + { + "epoch": 1.69, + "learning_rate": 0.0003215715715715716, + "loss": 0.0239, + "step": 35750 + }, + { + "epoch": 1.69, + "learning_rate": 0.0003213213213213213, + "loss": 0.0291, + "step": 35800 + }, + { + "epoch": 1.69, + "learning_rate": 0.0003210710710710711, + "loss": 0.0272, + "step": 35850 + }, + { + "epoch": 1.69, + "learning_rate": 0.0003208208208208208, + "loss": 0.0247, + "step": 35900 + }, + { + "epoch": 1.7, + "learning_rate": 0.0003205705705705706, + "loss": 0.0203, + "step": 35950 + }, + { + "epoch": 1.7, + "learning_rate": 0.0003203203203203203, + "loss": 0.0277, + "step": 36000 + }, + { + "epoch": 1.7, + "eval_mdu_accuracy": 0.9343657817109144, + "eval_mdu_ar_cxsmi_equality": 0.696, + "eval_mdu_ar_inchi_equality": 0.8, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.777, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.672, + "eval_mdu_ar_r": 0.88, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.744, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.996, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.672, + "eval_mdu_ar_string_equality_opt": 0.672, + "eval_mdu_ar_tanimoto": 0.93, + "eval_mdu_ar_valid": 0.944, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.013284614309668541, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.32, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.635, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.651, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.186, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.194, + "eval_mdu_lum_test_ar_stable_precision": 0.644, + "eval_mdu_lum_test_ar_stable_recall": 0.633, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.653, + "eval_mdu_lum_test_ar_valid": 0.854, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 965.7213, + "eval_mdu_samples_per_second": 24.393, + "eval_mdu_steps_per_second": 4.879, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.203, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.486, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.61, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.203, + "eval_mdu_uspto_markush_ar_r": 0.607, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.124, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 0.986, + "eval_mdu_uspto_markush_ar_stable_precision": 0.986, + "eval_mdu_uspto_markush_ar_stable_recall": 0.986, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.71, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 36000 + }, + { + "epoch": 1.7, + "learning_rate": 0.00032007007007007007, + "loss": 0.0203, + "step": 36050 + }, + { + "epoch": 1.7, + "learning_rate": 0.00031981981981981983, + "loss": 0.0252, + "step": 36100 + }, + { + "epoch": 1.71, + "learning_rate": 0.0003195695695695696, + "loss": 0.0297, + "step": 36150 + }, + { + "epoch": 1.71, + "learning_rate": 0.00031931931931931934, + "loss": 0.0257, + "step": 36200 + }, + { + "epoch": 1.71, + "learning_rate": 0.0003190690690690691, + "loss": 0.0236, + "step": 36250 + }, + { + "epoch": 1.71, + "learning_rate": 0.0003188188188188188, + "loss": 0.0247, + "step": 36300 + }, + { + "epoch": 1.71, + "learning_rate": 0.00031856856856856856, + "loss": 0.0237, + "step": 36350 + }, + { + "epoch": 1.72, + "learning_rate": 0.0003183183183183183, + "loss": 0.0246, + "step": 36400 + }, + { + "epoch": 1.72, + "learning_rate": 0.0003180680680680681, + "loss": 0.0232, + "step": 36450 + }, + { + "epoch": 1.72, + "learning_rate": 0.00031781781781781783, + "loss": 0.0263, + "step": 36500 + }, + { + "epoch": 1.72, + "learning_rate": 0.00031756756756756753, + "loss": 0.0258, + "step": 36550 + }, + { + "epoch": 1.73, + "learning_rate": 0.00031731731731731734, + "loss": 0.0243, + "step": 36600 + }, + { + "epoch": 1.73, + "learning_rate": 0.00031706706706706705, + "loss": 0.0269, + "step": 36650 + }, + { + "epoch": 1.73, + "learning_rate": 0.00031681681681681686, + "loss": 0.0247, + "step": 36700 + }, + { + "epoch": 1.73, + "learning_rate": 0.00031656656656656656, + "loss": 0.0279, + "step": 36750 + }, + { + "epoch": 1.74, + "learning_rate": 0.0003163163163163163, + "loss": 0.0205, + "step": 36800 + }, + { + "epoch": 1.74, + "learning_rate": 0.0003160660660660661, + "loss": 0.0223, + "step": 36850 + }, + { + "epoch": 1.74, + "learning_rate": 0.00031581581581581583, + "loss": 0.0212, + "step": 36900 + }, + { + "epoch": 1.74, + "learning_rate": 0.0003155655655655656, + "loss": 0.0237, + "step": 36950 + }, + { + "epoch": 1.75, + "learning_rate": 0.00031531531531531535, + "loss": 0.0207, + "step": 37000 + }, + { + "epoch": 1.75, + "learning_rate": 0.00031506506506506505, + "loss": 0.0232, + "step": 37050 + }, + { + "epoch": 1.75, + "learning_rate": 0.0003148148148148148, + "loss": 0.0203, + "step": 37100 + }, + { + "epoch": 1.75, + "learning_rate": 0.00031456456456456456, + "loss": 0.0209, + "step": 37150 + }, + { + "epoch": 1.75, + "learning_rate": 0.0003143143143143143, + "loss": 0.0263, + "step": 37200 + }, + { + "epoch": 1.76, + "learning_rate": 0.0003140640640640641, + "loss": 0.0212, + "step": 37250 + }, + { + "epoch": 1.76, + "learning_rate": 0.0003138138138138138, + "loss": 0.0247, + "step": 37300 + }, + { + "epoch": 1.76, + "learning_rate": 0.0003135635635635636, + "loss": 0.0243, + "step": 37350 + }, + { + "epoch": 1.76, + "learning_rate": 0.0003133133133133133, + "loss": 0.0234, + "step": 37400 + }, + { + "epoch": 1.77, + "learning_rate": 0.0003130630630630631, + "loss": 0.0268, + "step": 37450 + }, + { + "epoch": 1.77, + "learning_rate": 0.0003128128128128128, + "loss": 0.0317, + "step": 37500 + }, + { + "epoch": 1.77, + "eval_mdu_accuracy": 0.9373156342182891, + "eval_mdu_ar_cxsmi_equality": 0.664, + "eval_mdu_ar_inchi_equality": 0.76, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.798, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.64, + "eval_mdu_ar_r": 0.884, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.705, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.648, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.921, + "eval_mdu_ar_valid": 0.952, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.014588176272809505, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.34, + "eval_mdu_lum_test_ar_inchi_equality": 0.485, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.721, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.666, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.308, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.262, + "eval_mdu_lum_test_ar_stable_precision": 0.658, + "eval_mdu_lum_test_ar_stable_recall": 0.639, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.679, + "eval_mdu_lum_test_ar_valid": 0.903, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1021.4982, + "eval_mdu_samples_per_second": 23.061, + "eval_mdu_steps_per_second": 4.613, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.243, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.459, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.67, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.243, + "eval_mdu_uspto_markush_ar_r": 0.678, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.242, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.705, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 37500 + }, + { + "epoch": 1.77, + "learning_rate": 0.00031256256256256257, + "loss": 0.0244, + "step": 37550 + }, + { + "epoch": 1.77, + "learning_rate": 0.0003123123123123123, + "loss": 0.0244, + "step": 37600 + }, + { + "epoch": 1.78, + "learning_rate": 0.0003120620620620621, + "loss": 0.0225, + "step": 37650 + }, + { + "epoch": 1.78, + "learning_rate": 0.00031181181181181184, + "loss": 0.0232, + "step": 37700 + }, + { + "epoch": 1.78, + "learning_rate": 0.00031156156156156154, + "loss": 0.0212, + "step": 37750 + }, + { + "epoch": 1.78, + "learning_rate": 0.0003113113113113113, + "loss": 0.0251, + "step": 37800 + }, + { + "epoch": 1.79, + "learning_rate": 0.00031106106106106106, + "loss": 0.0221, + "step": 37850 + }, + { + "epoch": 1.79, + "learning_rate": 0.0003108108108108108, + "loss": 0.0229, + "step": 37900 + }, + { + "epoch": 1.79, + "learning_rate": 0.00031056056056056057, + "loss": 0.019, + "step": 37950 + }, + { + "epoch": 1.79, + "learning_rate": 0.00031031031031031033, + "loss": 0.0244, + "step": 38000 + }, + { + "epoch": 1.79, + "learning_rate": 0.00031006006006006003, + "loss": 0.0208, + "step": 38050 + }, + { + "epoch": 1.8, + "learning_rate": 0.00030980980980980984, + "loss": 0.0237, + "step": 38100 + }, + { + "epoch": 1.8, + "learning_rate": 0.00030955955955955954, + "loss": 0.0221, + "step": 38150 + }, + { + "epoch": 1.8, + "learning_rate": 0.00030930930930930936, + "loss": 0.0199, + "step": 38200 + }, + { + "epoch": 1.8, + "learning_rate": 0.00030905905905905906, + "loss": 0.0221, + "step": 38250 + }, + { + "epoch": 1.81, + "learning_rate": 0.0003088088088088088, + "loss": 0.0221, + "step": 38300 + }, + { + "epoch": 1.81, + "learning_rate": 0.00030855855855855857, + "loss": 0.0235, + "step": 38350 + }, + { + "epoch": 1.81, + "learning_rate": 0.00030830830830830833, + "loss": 0.0195, + "step": 38400 + }, + { + "epoch": 1.81, + "learning_rate": 0.0003080580580580581, + "loss": 0.0233, + "step": 38450 + }, + { + "epoch": 1.82, + "learning_rate": 0.0003078078078078078, + "loss": 0.0204, + "step": 38500 + }, + { + "epoch": 1.82, + "learning_rate": 0.00030755755755755755, + "loss": 0.0227, + "step": 38550 + }, + { + "epoch": 1.82, + "learning_rate": 0.0003073073073073073, + "loss": 0.0219, + "step": 38600 + }, + { + "epoch": 1.82, + "learning_rate": 0.00030705705705705706, + "loss": 0.0273, + "step": 38650 + }, + { + "epoch": 1.83, + "learning_rate": 0.0003068068068068068, + "loss": 0.025, + "step": 38700 + }, + { + "epoch": 1.83, + "learning_rate": 0.0003065565565565566, + "loss": 0.023, + "step": 38750 + }, + { + "epoch": 1.83, + "learning_rate": 0.0003063063063063063, + "loss": 0.0235, + "step": 38800 + }, + { + "epoch": 1.83, + "learning_rate": 0.0003060560560560561, + "loss": 0.0256, + "step": 38850 + }, + { + "epoch": 1.83, + "learning_rate": 0.0003058058058058058, + "loss": 0.0253, + "step": 38900 + }, + { + "epoch": 1.84, + "learning_rate": 0.0003055555555555556, + "loss": 0.024, + "step": 38950 + }, + { + "epoch": 1.84, + "learning_rate": 0.0003053053053053053, + "loss": 0.0243, + "step": 39000 + }, + { + "epoch": 1.84, + "eval_mdu_accuracy": 0.9393436578171092, + "eval_mdu_ar_cxsmi_equality": 0.696, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.817, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.664, + "eval_mdu_ar_r": 0.92, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.652, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.988, + "eval_mdu_ar_stable_recall": 0.978, + "eval_mdu_ar_string_equality": 0.68, + "eval_mdu_ar_string_equality_opt": 0.672, + "eval_mdu_ar_tanimoto": 0.965, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.014197831973433495, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.704, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.609, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.25, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.656, + "eval_mdu_lum_test_ar_stable_recall": 0.62, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.633, + "eval_mdu_lum_test_ar_valid": 0.825, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 965.0376, + "eval_mdu_samples_per_second": 24.41, + "eval_mdu_steps_per_second": 4.883, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.257, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.473, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.667, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.257, + "eval_mdu_uspto_markush_ar_r": 0.646, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.172, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.693, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 39000 + }, + { + "epoch": 1.84, + "learning_rate": 0.00030505505505505506, + "loss": 0.0243, + "step": 39050 + }, + { + "epoch": 1.84, + "learning_rate": 0.0003048048048048048, + "loss": 0.0218, + "step": 39100 + }, + { + "epoch": 1.85, + "learning_rate": 0.0003045545545545546, + "loss": 0.0246, + "step": 39150 + }, + { + "epoch": 1.85, + "learning_rate": 0.00030430430430430434, + "loss": 0.0228, + "step": 39200 + }, + { + "epoch": 1.85, + "learning_rate": 0.00030405405405405404, + "loss": 0.0242, + "step": 39250 + }, + { + "epoch": 1.85, + "learning_rate": 0.0003038038038038038, + "loss": 0.0223, + "step": 39300 + }, + { + "epoch": 1.86, + "learning_rate": 0.00030355355355355355, + "loss": 0.0226, + "step": 39350 + }, + { + "epoch": 1.86, + "learning_rate": 0.0003033033033033033, + "loss": 0.0213, + "step": 39400 + }, + { + "epoch": 1.86, + "learning_rate": 0.00030305305305305307, + "loss": 0.0228, + "step": 39450 + }, + { + "epoch": 1.86, + "learning_rate": 0.0003028028028028028, + "loss": 0.0213, + "step": 39500 + }, + { + "epoch": 1.87, + "learning_rate": 0.0003025525525525525, + "loss": 0.0186, + "step": 39550 + }, + { + "epoch": 1.87, + "learning_rate": 0.00030230230230230234, + "loss": 0.0204, + "step": 39600 + }, + { + "epoch": 1.87, + "learning_rate": 0.00030205205205205204, + "loss": 0.0221, + "step": 39650 + }, + { + "epoch": 1.87, + "learning_rate": 0.00030180180180180185, + "loss": 0.0194, + "step": 39700 + }, + { + "epoch": 1.87, + "learning_rate": 0.00030155155155155156, + "loss": 0.0252, + "step": 39750 + }, + { + "epoch": 1.88, + "learning_rate": 0.0003013013013013013, + "loss": 0.0212, + "step": 39800 + }, + { + "epoch": 1.88, + "learning_rate": 0.00030105105105105107, + "loss": 0.024, + "step": 39850 + }, + { + "epoch": 1.88, + "learning_rate": 0.0003008008008008008, + "loss": 0.0202, + "step": 39900 + }, + { + "epoch": 1.88, + "learning_rate": 0.0003005505505505506, + "loss": 0.0226, + "step": 39950 + }, + { + "epoch": 1.89, + "learning_rate": 0.0003003003003003003, + "loss": 0.0232, + "step": 40000 + }, + { + "epoch": 1.89, + "learning_rate": 0.00030005005005005004, + "loss": 0.0256, + "step": 40050 + }, + { + "epoch": 1.89, + "learning_rate": 0.0002997997997997998, + "loss": 0.0205, + "step": 40100 + }, + { + "epoch": 1.89, + "learning_rate": 0.00029954954954954956, + "loss": 0.0212, + "step": 40150 + }, + { + "epoch": 1.9, + "learning_rate": 0.0002992992992992993, + "loss": 0.0201, + "step": 40200 + }, + { + "epoch": 1.9, + "learning_rate": 0.00029904904904904907, + "loss": 0.0213, + "step": 40250 + }, + { + "epoch": 1.9, + "learning_rate": 0.0002987987987987988, + "loss": 0.0202, + "step": 40300 + }, + { + "epoch": 1.9, + "learning_rate": 0.0002985485485485486, + "loss": 0.0223, + "step": 40350 + }, + { + "epoch": 1.91, + "learning_rate": 0.0002982982982982983, + "loss": 0.0187, + "step": 40400 + }, + { + "epoch": 1.91, + "learning_rate": 0.0002980480480480481, + "loss": 0.0221, + "step": 40450 + }, + { + "epoch": 1.91, + "learning_rate": 0.0002977977977977978, + "loss": 0.0199, + "step": 40500 + }, + { + "epoch": 1.91, + "eval_mdu_accuracy": 0.9396202064896755, + "eval_mdu_ar_cxsmi_equality": 0.688, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.805, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.664, + "eval_mdu_ar_r": 0.932, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.64, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.704, + "eval_mdu_ar_string_equality_opt": 0.696, + "eval_mdu_ar_tanimoto": 0.963, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.013147332705557346, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.476, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.661, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.63, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.66, + "eval_mdu_lum_test_ar_stable_recall": 0.62, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.087, + "eval_mdu_lum_test_ar_tanimoto": 0.68, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 973.3712, + "eval_mdu_samples_per_second": 24.201, + "eval_mdu_steps_per_second": 4.841, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.243, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.446, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.658, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.243, + "eval_mdu_uspto_markush_ar_r": 0.654, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.156, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.688, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 40500 + }, + { + "epoch": 1.91, + "learning_rate": 0.00029754754754754756, + "loss": 0.0232, + "step": 40550 + }, + { + "epoch": 1.91, + "learning_rate": 0.0002972972972972973, + "loss": 0.0205, + "step": 40600 + }, + { + "epoch": 1.92, + "learning_rate": 0.000297047047047047, + "loss": 0.0184, + "step": 40650 + }, + { + "epoch": 1.92, + "learning_rate": 0.0002967967967967968, + "loss": 0.0205, + "step": 40700 + }, + { + "epoch": 1.92, + "learning_rate": 0.00029654654654654654, + "loss": 0.0265, + "step": 40750 + }, + { + "epoch": 1.92, + "learning_rate": 0.0002962962962962963, + "loss": 0.0221, + "step": 40800 + }, + { + "epoch": 1.93, + "learning_rate": 0.00029604604604604605, + "loss": 0.0222, + "step": 40850 + }, + { + "epoch": 1.93, + "learning_rate": 0.0002957957957957958, + "loss": 0.0234, + "step": 40900 + }, + { + "epoch": 1.93, + "learning_rate": 0.0002955455455455455, + "loss": 0.0213, + "step": 40950 + }, + { + "epoch": 1.93, + "learning_rate": 0.0002952952952952953, + "loss": 0.0204, + "step": 41000 + }, + { + "epoch": 1.94, + "learning_rate": 0.000295045045045045, + "loss": 0.0198, + "step": 41050 + }, + { + "epoch": 1.94, + "learning_rate": 0.00029479479479479484, + "loss": 0.0191, + "step": 41100 + }, + { + "epoch": 1.94, + "learning_rate": 0.00029454454454454454, + "loss": 0.0241, + "step": 41150 + }, + { + "epoch": 1.94, + "learning_rate": 0.0002942942942942943, + "loss": 0.0211, + "step": 41200 + }, + { + "epoch": 1.95, + "learning_rate": 0.00029404404404404405, + "loss": 0.0204, + "step": 41250 + }, + { + "epoch": 1.95, + "learning_rate": 0.0002937937937937938, + "loss": 0.0202, + "step": 41300 + }, + { + "epoch": 1.95, + "learning_rate": 0.00029354354354354357, + "loss": 0.0215, + "step": 41350 + }, + { + "epoch": 1.95, + "learning_rate": 0.00029329329329329327, + "loss": 0.0197, + "step": 41400 + }, + { + "epoch": 1.96, + "learning_rate": 0.000293043043043043, + "loss": 0.023, + "step": 41450 + }, + { + "epoch": 1.96, + "learning_rate": 0.0002927927927927928, + "loss": 0.0206, + "step": 41500 + }, + { + "epoch": 1.96, + "learning_rate": 0.00029254254254254254, + "loss": 0.0238, + "step": 41550 + }, + { + "epoch": 1.96, + "learning_rate": 0.0002922922922922923, + "loss": 0.0212, + "step": 41600 + }, + { + "epoch": 1.96, + "learning_rate": 0.00029204204204204206, + "loss": 0.0215, + "step": 41650 + }, + { + "epoch": 1.97, + "learning_rate": 0.00029179179179179176, + "loss": 0.0176, + "step": 41700 + }, + { + "epoch": 1.97, + "learning_rate": 0.00029154154154154157, + "loss": 0.0211, + "step": 41750 + }, + { + "epoch": 1.97, + "learning_rate": 0.00029129129129129127, + "loss": 0.0207, + "step": 41800 + }, + { + "epoch": 1.97, + "learning_rate": 0.0002910410410410411, + "loss": 0.0198, + "step": 41850 + }, + { + "epoch": 1.98, + "learning_rate": 0.0002907907907907908, + "loss": 0.0213, + "step": 41900 + }, + { + "epoch": 1.98, + "learning_rate": 0.00029054054054054054, + "loss": 0.0205, + "step": 41950 + }, + { + "epoch": 1.98, + "learning_rate": 0.0002902902902902903, + "loss": 0.022, + "step": 42000 + }, + { + "epoch": 1.98, + "eval_mdu_accuracy": 0.9414638643067846, + "eval_mdu_ar_cxsmi_equality": 0.68, + "eval_mdu_ar_inchi_equality": 0.792, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.811, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.648, + "eval_mdu_ar_r": 0.903, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.655, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.989, + "eval_mdu_ar_stable_recall": 0.978, + "eval_mdu_ar_string_equality": 0.664, + "eval_mdu_ar_string_equality_opt": 0.656, + "eval_mdu_ar_tanimoto": 0.933, + "eval_mdu_ar_valid": 0.96, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.012449494563043118, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.618, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.67, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.173, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.679, + "eval_mdu_lum_test_ar_stable_recall": 0.656, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.687, + "eval_mdu_lum_test_ar_valid": 0.854, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 979.3519, + "eval_mdu_samples_per_second": 24.054, + "eval_mdu_steps_per_second": 4.811, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.297, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.723, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.297, + "eval_mdu_uspto_markush_ar_r": 0.755, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.78, + "eval_mdu_uspto_markush_ar_valid": 0.973, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 42000 + }, + { + "epoch": 1.98, + "learning_rate": 0.00029004004004004006, + "loss": 0.0197, + "step": 42050 + }, + { + "epoch": 1.99, + "learning_rate": 0.0002897897897897898, + "loss": 0.0209, + "step": 42100 + }, + { + "epoch": 1.99, + "learning_rate": 0.0002895395395395395, + "loss": 0.0191, + "step": 42150 + }, + { + "epoch": 1.99, + "learning_rate": 0.0002892892892892893, + "loss": 0.023, + "step": 42200 + }, + { + "epoch": 1.99, + "learning_rate": 0.00028903903903903903, + "loss": 0.0206, + "step": 42250 + }, + { + "epoch": 2.0, + "learning_rate": 0.0002887887887887888, + "loss": 0.0248, + "step": 42300 + }, + { + "epoch": 2.0, + "learning_rate": 0.00028853853853853855, + "loss": 0.027, + "step": 42350 + }, + { + "epoch": 2.0, + "learning_rate": 0.0002882882882882883, + "loss": 0.0196, + "step": 42400 + }, + { + "epoch": 2.0, + "learning_rate": 0.000288038038038038, + "loss": 0.0188, + "step": 42450 + }, + { + "epoch": 2.0, + "learning_rate": 0.0002877877877877878, + "loss": 0.0197, + "step": 42500 + }, + { + "epoch": 2.01, + "learning_rate": 0.0002875375375375375, + "loss": 0.0214, + "step": 42550 + }, + { + "epoch": 2.01, + "learning_rate": 0.00028728728728728733, + "loss": 0.0209, + "step": 42600 + }, + { + "epoch": 2.01, + "learning_rate": 0.00028703703703703703, + "loss": 0.0167, + "step": 42650 + }, + { + "epoch": 2.01, + "learning_rate": 0.0002867867867867868, + "loss": 0.0166, + "step": 42700 + }, + { + "epoch": 2.02, + "learning_rate": 0.00028653653653653655, + "loss": 0.0173, + "step": 42750 + }, + { + "epoch": 2.02, + "learning_rate": 0.0002862862862862863, + "loss": 0.0165, + "step": 42800 + }, + { + "epoch": 2.02, + "learning_rate": 0.00028603603603603606, + "loss": 0.0209, + "step": 42850 + }, + { + "epoch": 2.02, + "learning_rate": 0.00028578578578578577, + "loss": 0.0212, + "step": 42900 + }, + { + "epoch": 2.03, + "learning_rate": 0.0002855355355355355, + "loss": 0.019, + "step": 42950 + }, + { + "epoch": 2.03, + "learning_rate": 0.0002852852852852853, + "loss": 0.0216, + "step": 43000 + }, + { + "epoch": 2.03, + "learning_rate": 0.00028503503503503504, + "loss": 0.0248, + "step": 43050 + }, + { + "epoch": 2.03, + "learning_rate": 0.0002847847847847848, + "loss": 0.0197, + "step": 43100 + }, + { + "epoch": 2.04, + "learning_rate": 0.00028453453453453455, + "loss": 0.0198, + "step": 43150 + }, + { + "epoch": 2.04, + "learning_rate": 0.00028428428428428425, + "loss": 0.0223, + "step": 43200 + }, + { + "epoch": 2.04, + "learning_rate": 0.00028403403403403407, + "loss": 0.0214, + "step": 43250 + }, + { + "epoch": 2.04, + "learning_rate": 0.00028378378378378377, + "loss": 0.0198, + "step": 43300 + }, + { + "epoch": 2.04, + "learning_rate": 0.0002835335335335336, + "loss": 0.0263, + "step": 43350 + }, + { + "epoch": 2.05, + "learning_rate": 0.0002832832832832833, + "loss": 0.0207, + "step": 43400 + }, + { + "epoch": 2.05, + "learning_rate": 0.00028303303303303304, + "loss": 0.0312, + "step": 43450 + }, + { + "epoch": 2.05, + "learning_rate": 0.0002827827827827828, + "loss": 0.0328, + "step": 43500 + }, + { + "epoch": 2.05, + "eval_mdu_accuracy": 0.9415560471976401, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.808, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.819, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.68, + "eval_mdu_ar_r": 0.916, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.673, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.656, + "eval_mdu_ar_string_equality_opt": 0.664, + "eval_mdu_ar_tanimoto": 0.944, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.014141504652798176, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.32, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.652, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.097, + "eval_mdu_lum_test_ar_r": 0.667, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.173, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.67, + "eval_mdu_lum_test_ar_stable_recall": 0.631, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.703, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1018.0282, + "eval_mdu_samples_per_second": 23.14, + "eval_mdu_steps_per_second": 4.629, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.633, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.65, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.188, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.709, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 43500 + }, + { + "epoch": 2.05, + "learning_rate": 0.0002825325325325325, + "loss": 0.0219, + "step": 43550 + }, + { + "epoch": 2.06, + "learning_rate": 0.0002822822822822823, + "loss": 0.0195, + "step": 43600 + }, + { + "epoch": 2.06, + "learning_rate": 0.000282032032032032, + "loss": 0.0208, + "step": 43650 + }, + { + "epoch": 2.06, + "learning_rate": 0.00028178178178178177, + "loss": 0.0183, + "step": 43700 + }, + { + "epoch": 2.06, + "learning_rate": 0.00028153153153153153, + "loss": 0.0199, + "step": 43750 + }, + { + "epoch": 2.07, + "learning_rate": 0.0002812812812812813, + "loss": 0.0198, + "step": 43800 + }, + { + "epoch": 2.07, + "learning_rate": 0.00028103103103103104, + "loss": 0.0206, + "step": 43850 + }, + { + "epoch": 2.07, + "learning_rate": 0.0002807807807807808, + "loss": 0.0191, + "step": 43900 + }, + { + "epoch": 2.07, + "learning_rate": 0.0002805305305305305, + "loss": 0.0189, + "step": 43950 + }, + { + "epoch": 2.08, + "learning_rate": 0.0002802802802802803, + "loss": 0.0222, + "step": 44000 + }, + { + "epoch": 2.08, + "learning_rate": 0.00028003003003003, + "loss": 0.0183, + "step": 44050 + }, + { + "epoch": 2.08, + "learning_rate": 0.00027977977977977983, + "loss": 0.0221, + "step": 44100 + }, + { + "epoch": 2.08, + "learning_rate": 0.00027952952952952953, + "loss": 0.0185, + "step": 44150 + }, + { + "epoch": 2.08, + "learning_rate": 0.0002792792792792793, + "loss": 0.0204, + "step": 44200 + }, + { + "epoch": 2.09, + "learning_rate": 0.00027902902902902905, + "loss": 0.0187, + "step": 44250 + }, + { + "epoch": 2.09, + "learning_rate": 0.00027877877877877875, + "loss": 0.0183, + "step": 44300 + }, + { + "epoch": 2.09, + "learning_rate": 0.00027852852852852856, + "loss": 0.0153, + "step": 44350 + }, + { + "epoch": 2.09, + "learning_rate": 0.00027827827827827826, + "loss": 0.0196, + "step": 44400 + }, + { + "epoch": 2.1, + "learning_rate": 0.000278028028028028, + "loss": 0.0165, + "step": 44450 + }, + { + "epoch": 2.1, + "learning_rate": 0.0002777777777777778, + "loss": 0.0188, + "step": 44500 + }, + { + "epoch": 2.1, + "learning_rate": 0.00027752752752752753, + "loss": 0.0178, + "step": 44550 + }, + { + "epoch": 2.1, + "learning_rate": 0.0002772772772772773, + "loss": 0.0192, + "step": 44600 + }, + { + "epoch": 2.11, + "learning_rate": 0.00027702702702702705, + "loss": 0.0184, + "step": 44650 + }, + { + "epoch": 2.11, + "learning_rate": 0.00027677677677677675, + "loss": 0.0172, + "step": 44700 + }, + { + "epoch": 2.11, + "learning_rate": 0.00027652652652652656, + "loss": 0.0193, + "step": 44750 + }, + { + "epoch": 2.11, + "learning_rate": 0.00027627627627627627, + "loss": 0.0174, + "step": 44800 + }, + { + "epoch": 2.12, + "learning_rate": 0.0002760260260260261, + "loss": 0.0168, + "step": 44850 + }, + { + "epoch": 2.12, + "learning_rate": 0.0002757757757757758, + "loss": 0.0187, + "step": 44900 + }, + { + "epoch": 2.12, + "learning_rate": 0.00027552552552552554, + "loss": 0.0161, + "step": 44950 + }, + { + "epoch": 2.12, + "learning_rate": 0.0002752752752752753, + "loss": 0.0216, + "step": 45000 + }, + { + "epoch": 2.12, + "eval_mdu_accuracy": 0.9410029498525073, + "eval_mdu_ar_cxsmi_equality": 0.704, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.793, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.672, + "eval_mdu_ar_r": 0.909, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.685, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.996, + "eval_mdu_ar_stable_recall": 0.982, + "eval_mdu_ar_string_equality": 0.664, + "eval_mdu_ar_string_equality_opt": 0.664, + "eval_mdu_ar_tanimoto": 0.94, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.012533452361822128, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.456, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.626, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.646, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.25, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.691, + "eval_mdu_lum_test_ar_stable_recall": 0.645, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.677, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1047.4069, + "eval_mdu_samples_per_second": 22.491, + "eval_mdu_steps_per_second": 4.499, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.297, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.713, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.297, + "eval_mdu_uspto_markush_ar_r": 0.694, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.161, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.735, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 45000 + }, + { + "epoch": 2.12, + "learning_rate": 0.000275025025025025, + "loss": 0.0163, + "step": 45050 + }, + { + "epoch": 2.13, + "learning_rate": 0.0002747747747747748, + "loss": 0.0209, + "step": 45100 + }, + { + "epoch": 2.13, + "learning_rate": 0.0002745245245245245, + "loss": 0.02, + "step": 45150 + }, + { + "epoch": 2.13, + "learning_rate": 0.00027427427427427427, + "loss": 0.0169, + "step": 45200 + }, + { + "epoch": 2.13, + "learning_rate": 0.000274024024024024, + "loss": 0.0175, + "step": 45250 + }, + { + "epoch": 2.14, + "learning_rate": 0.0002737737737737738, + "loss": 0.0163, + "step": 45300 + }, + { + "epoch": 2.14, + "learning_rate": 0.00027352352352352354, + "loss": 0.0172, + "step": 45350 + }, + { + "epoch": 2.14, + "learning_rate": 0.0002732732732732733, + "loss": 0.0198, + "step": 45400 + }, + { + "epoch": 2.14, + "learning_rate": 0.000273023023023023, + "loss": 0.0183, + "step": 45450 + }, + { + "epoch": 2.15, + "learning_rate": 0.0002727727727727728, + "loss": 0.0231, + "step": 45500 + }, + { + "epoch": 2.15, + "learning_rate": 0.0002725225225225225, + "loss": 0.0221, + "step": 45550 + }, + { + "epoch": 2.15, + "learning_rate": 0.0002722722722722723, + "loss": 0.0214, + "step": 45600 + }, + { + "epoch": 2.15, + "learning_rate": 0.00027202202202202203, + "loss": 0.022, + "step": 45650 + }, + { + "epoch": 2.16, + "learning_rate": 0.00027177177177177173, + "loss": 0.0227, + "step": 45700 + }, + { + "epoch": 2.16, + "learning_rate": 0.00027152152152152154, + "loss": 0.0196, + "step": 45750 + }, + { + "epoch": 2.16, + "learning_rate": 0.00027127127127127125, + "loss": 0.0163, + "step": 45800 + }, + { + "epoch": 2.16, + "learning_rate": 0.00027102102102102106, + "loss": 0.0168, + "step": 45850 + }, + { + "epoch": 2.16, + "learning_rate": 0.00027077077077077076, + "loss": 0.0161, + "step": 45900 + }, + { + "epoch": 2.17, + "learning_rate": 0.0002705205205205205, + "loss": 0.0169, + "step": 45950 + }, + { + "epoch": 2.17, + "learning_rate": 0.0002702702702702703, + "loss": 0.0207, + "step": 46000 + }, + { + "epoch": 2.17, + "learning_rate": 0.00027002002002002003, + "loss": 0.0176, + "step": 46050 + }, + { + "epoch": 2.17, + "learning_rate": 0.0002697697697697698, + "loss": 0.0192, + "step": 46100 + }, + { + "epoch": 2.18, + "learning_rate": 0.00026951951951951955, + "loss": 0.0167, + "step": 46150 + }, + { + "epoch": 2.18, + "learning_rate": 0.00026926926926926925, + "loss": 0.0187, + "step": 46200 + }, + { + "epoch": 2.18, + "learning_rate": 0.00026901901901901906, + "loss": 0.0198, + "step": 46250 + }, + { + "epoch": 2.18, + "learning_rate": 0.00026876876876876876, + "loss": 0.0173, + "step": 46300 + }, + { + "epoch": 2.19, + "learning_rate": 0.0002685185185185186, + "loss": 0.0179, + "step": 46350 + }, + { + "epoch": 2.19, + "learning_rate": 0.0002682682682682683, + "loss": 0.0194, + "step": 46400 + }, + { + "epoch": 2.19, + "learning_rate": 0.000268018018018018, + "loss": 0.018, + "step": 46450 + }, + { + "epoch": 2.19, + "learning_rate": 0.0002677677677677678, + "loss": 0.0198, + "step": 46500 + }, + { + "epoch": 2.19, + "eval_mdu_accuracy": 0.9422013274336283, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.862, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.937, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.696, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.992, + "eval_mdu_ar_stable_recall": 0.977, + "eval_mdu_ar_string_equality": 0.68, + "eval_mdu_ar_string_equality_opt": 0.672, + "eval_mdu_ar_tanimoto": 0.963, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.011873246170580387, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.272, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.652, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.097, + "eval_mdu_lum_test_ar_r": 0.646, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.68, + "eval_mdu_lum_test_ar_stable_recall": 0.636, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.039, + "eval_mdu_lum_test_ar_tanimoto": 0.669, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1003.7269, + "eval_mdu_samples_per_second": 23.47, + "eval_mdu_steps_per_second": 4.695, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.667, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.631, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.199, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.742, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 46500 + }, + { + "epoch": 2.2, + "learning_rate": 0.0002675175175175175, + "loss": 0.0152, + "step": 46550 + }, + { + "epoch": 2.2, + "learning_rate": 0.0002672672672672673, + "loss": 0.0186, + "step": 46600 + }, + { + "epoch": 2.2, + "learning_rate": 0.000267017017017017, + "loss": 0.0204, + "step": 46650 + }, + { + "epoch": 2.2, + "learning_rate": 0.00026676676676676677, + "loss": 0.0212, + "step": 46700 + }, + { + "epoch": 2.21, + "learning_rate": 0.0002665165165165165, + "loss": 0.0201, + "step": 46750 + }, + { + "epoch": 2.21, + "learning_rate": 0.0002662662662662663, + "loss": 0.0179, + "step": 46800 + }, + { + "epoch": 2.21, + "learning_rate": 0.00026601601601601604, + "loss": 0.0162, + "step": 46850 + }, + { + "epoch": 2.21, + "learning_rate": 0.0002657657657657658, + "loss": 0.0178, + "step": 46900 + }, + { + "epoch": 2.21, + "learning_rate": 0.0002655155155155155, + "loss": 0.0204, + "step": 46950 + }, + { + "epoch": 2.22, + "learning_rate": 0.0002652652652652653, + "loss": 0.0162, + "step": 47000 + }, + { + "epoch": 2.22, + "learning_rate": 0.000265015015015015, + "loss": 0.0189, + "step": 47050 + }, + { + "epoch": 2.22, + "learning_rate": 0.00026476476476476477, + "loss": 0.0169, + "step": 47100 + }, + { + "epoch": 2.22, + "learning_rate": 0.0002645145145145145, + "loss": 0.0209, + "step": 47150 + }, + { + "epoch": 2.23, + "learning_rate": 0.00026426426426426423, + "loss": 0.015, + "step": 47200 + }, + { + "epoch": 2.23, + "learning_rate": 0.00026401401401401404, + "loss": 0.0171, + "step": 47250 + }, + { + "epoch": 2.23, + "learning_rate": 0.00026376376376376374, + "loss": 0.0203, + "step": 47300 + }, + { + "epoch": 2.23, + "learning_rate": 0.0002635135135135135, + "loss": 0.0191, + "step": 47350 + }, + { + "epoch": 2.24, + "learning_rate": 0.00026326326326326326, + "loss": 0.0187, + "step": 47400 + }, + { + "epoch": 2.24, + "learning_rate": 0.000263013013013013, + "loss": 0.0167, + "step": 47450 + }, + { + "epoch": 2.24, + "learning_rate": 0.00026276276276276277, + "loss": 0.0199, + "step": 47500 + }, + { + "epoch": 2.24, + "learning_rate": 0.00026251251251251253, + "loss": 0.0197, + "step": 47550 + }, + { + "epoch": 2.25, + "learning_rate": 0.00026226226226226223, + "loss": 0.0205, + "step": 47600 + }, + { + "epoch": 2.25, + "learning_rate": 0.00026201201201201204, + "loss": 0.0223, + "step": 47650 + }, + { + "epoch": 2.25, + "learning_rate": 0.00026176176176176175, + "loss": 0.0193, + "step": 47700 + }, + { + "epoch": 2.25, + "learning_rate": 0.00026151151151151156, + "loss": 0.0201, + "step": 47750 + }, + { + "epoch": 2.25, + "learning_rate": 0.00026126126126126126, + "loss": 0.0176, + "step": 47800 + }, + { + "epoch": 2.26, + "learning_rate": 0.000261011011011011, + "loss": 0.0166, + "step": 47850 + }, + { + "epoch": 2.26, + "learning_rate": 0.0002607607607607608, + "loss": 0.0185, + "step": 47900 + }, + { + "epoch": 2.26, + "learning_rate": 0.0002605105105105105, + "loss": 0.015, + "step": 47950 + }, + { + "epoch": 2.26, + "learning_rate": 0.0002602602602602603, + "loss": 0.0198, + "step": 48000 + }, + { + "epoch": 2.26, + "eval_mdu_accuracy": 0.9410029498525073, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.808, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.826, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.68, + "eval_mdu_ar_r": 0.922, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.762, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.981, + "eval_mdu_ar_stable_recall": 0.97, + "eval_mdu_ar_string_equality": 0.72, + "eval_mdu_ar_string_equality_opt": 0.72, + "eval_mdu_ar_tanimoto": 0.962, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.013655773364007473, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.661, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.671, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.212, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.664, + "eval_mdu_lum_test_ar_stable_recall": 0.611, + "eval_mdu_lum_test_ar_string_equality": 0.039, + "eval_mdu_lum_test_ar_string_equality_opt": 0.039, + "eval_mdu_lum_test_ar_tanimoto": 0.678, + "eval_mdu_lum_test_ar_valid": 0.903, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1032.5162, + "eval_mdu_samples_per_second": 22.815, + "eval_mdu_steps_per_second": 4.564, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.257, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.693, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.257, + "eval_mdu_uspto_markush_ar_r": 0.648, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.183, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.751, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 48000 + }, + { + "epoch": 2.27, + "learning_rate": 0.00026001001001001, + "loss": 0.0171, + "step": 48050 + }, + { + "epoch": 2.27, + "learning_rate": 0.00025975975975975975, + "loss": 0.0169, + "step": 48100 + }, + { + "epoch": 2.27, + "learning_rate": 0.0002595095095095095, + "loss": 0.0178, + "step": 48150 + }, + { + "epoch": 2.27, + "learning_rate": 0.00025925925925925926, + "loss": 0.0171, + "step": 48200 + }, + { + "epoch": 2.28, + "learning_rate": 0.000259009009009009, + "loss": 0.0169, + "step": 48250 + }, + { + "epoch": 2.28, + "learning_rate": 0.0002587587587587588, + "loss": 0.0214, + "step": 48300 + }, + { + "epoch": 2.28, + "learning_rate": 0.0002585085085085085, + "loss": 0.0193, + "step": 48350 + }, + { + "epoch": 2.28, + "learning_rate": 0.0002582582582582583, + "loss": 0.0184, + "step": 48400 + }, + { + "epoch": 2.29, + "learning_rate": 0.000258008008008008, + "loss": 0.0173, + "step": 48450 + }, + { + "epoch": 2.29, + "learning_rate": 0.0002577577577577578, + "loss": 0.0208, + "step": 48500 + }, + { + "epoch": 2.29, + "learning_rate": 0.0002575075075075075, + "loss": 0.0219, + "step": 48550 + }, + { + "epoch": 2.29, + "learning_rate": 0.0002572572572572572, + "loss": 0.0167, + "step": 48600 + }, + { + "epoch": 2.29, + "learning_rate": 0.000257007007007007, + "loss": 0.0197, + "step": 48650 + }, + { + "epoch": 2.3, + "learning_rate": 0.0002567567567567567, + "loss": 0.021, + "step": 48700 + }, + { + "epoch": 2.3, + "learning_rate": 0.00025650650650650654, + "loss": 0.0206, + "step": 48750 + }, + { + "epoch": 2.3, + "learning_rate": 0.00025625625625625624, + "loss": 0.0192, + "step": 48800 + }, + { + "epoch": 2.3, + "learning_rate": 0.000256006006006006, + "loss": 0.0203, + "step": 48850 + }, + { + "epoch": 2.31, + "learning_rate": 0.00025575575575575575, + "loss": 0.0185, + "step": 48900 + }, + { + "epoch": 2.31, + "learning_rate": 0.0002555055055055055, + "loss": 0.0188, + "step": 48950 + }, + { + "epoch": 2.31, + "learning_rate": 0.00025525525525525527, + "loss": 0.019, + "step": 49000 + }, + { + "epoch": 2.31, + "learning_rate": 0.000255005005005005, + "loss": 0.0212, + "step": 49050 + }, + { + "epoch": 2.32, + "learning_rate": 0.00025475475475475473, + "loss": 0.0204, + "step": 49100 + }, + { + "epoch": 2.32, + "learning_rate": 0.00025450450450450454, + "loss": 0.0172, + "step": 49150 + }, + { + "epoch": 2.32, + "learning_rate": 0.00025425425425425424, + "loss": 0.0199, + "step": 49200 + }, + { + "epoch": 2.32, + "learning_rate": 0.00025400400400400405, + "loss": 0.0175, + "step": 49250 + }, + { + "epoch": 2.33, + "learning_rate": 0.00025375375375375376, + "loss": 0.0159, + "step": 49300 + }, + { + "epoch": 2.33, + "learning_rate": 0.00025350350350350346, + "loss": 0.0199, + "step": 49350 + }, + { + "epoch": 2.33, + "learning_rate": 0.00025325325325325327, + "loss": 0.0162, + "step": 49400 + }, + { + "epoch": 2.33, + "learning_rate": 0.000253003003003003, + "loss": 0.018, + "step": 49450 + }, + { + "epoch": 2.33, + "learning_rate": 0.0002527527527527528, + "loss": 0.0204, + "step": 49500 + }, + { + "epoch": 2.33, + "eval_mdu_accuracy": 0.9384218289085545, + "eval_mdu_ar_cxsmi_equality": 0.744, + "eval_mdu_ar_inchi_equality": 0.84, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.872, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.704, + "eval_mdu_ar_r": 0.935, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.696, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.99, + "eval_mdu_ar_stable_recall": 0.979, + "eval_mdu_ar_string_equality": 0.76, + "eval_mdu_ar_string_equality_opt": 0.76, + "eval_mdu_ar_tanimoto": 0.973, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.012169516645371914, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.311, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.672, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.689, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.173, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.184, + "eval_mdu_lum_test_ar_stable_precision": 0.676, + "eval_mdu_lum_test_ar_stable_recall": 0.624, + "eval_mdu_lum_test_ar_string_equality": 0.039, + "eval_mdu_lum_test_ar_string_equality_opt": 0.039, + "eval_mdu_lum_test_ar_tanimoto": 0.676, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1005.035, + "eval_mdu_samples_per_second": 23.439, + "eval_mdu_steps_per_second": 4.688, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.257, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.5, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.67, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.257, + "eval_mdu_uspto_markush_ar_r": 0.642, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.21, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.719, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 49500 + }, + { + "epoch": 2.34, + "learning_rate": 0.0002525025025025025, + "loss": 0.0221, + "step": 49550 + }, + { + "epoch": 2.34, + "learning_rate": 0.00025225225225225225, + "loss": 0.0171, + "step": 49600 + }, + { + "epoch": 2.34, + "learning_rate": 0.000252002002002002, + "loss": 0.0192, + "step": 49650 + }, + { + "epoch": 2.34, + "learning_rate": 0.00025175175175175176, + "loss": 0.0179, + "step": 49700 + }, + { + "epoch": 2.35, + "learning_rate": 0.0002515015015015015, + "loss": 0.0176, + "step": 49750 + }, + { + "epoch": 2.35, + "learning_rate": 0.0002512512512512513, + "loss": 0.0176, + "step": 49800 + }, + { + "epoch": 2.35, + "learning_rate": 0.000251001001001001, + "loss": 0.018, + "step": 49850 + }, + { + "epoch": 2.35, + "learning_rate": 0.0002507507507507508, + "loss": 0.0196, + "step": 49900 + }, + { + "epoch": 2.36, + "learning_rate": 0.0002505005005005005, + "loss": 0.016, + "step": 49950 + }, + { + "epoch": 2.36, + "learning_rate": 0.0002502502502502503, + "loss": 0.0168, + "step": 50000 + }, + { + "epoch": 2.36, + "learning_rate": 0.00025, + "loss": 0.0165, + "step": 50050 + }, + { + "epoch": 2.36, + "learning_rate": 0.00024974974974974976, + "loss": 0.0207, + "step": 50100 + }, + { + "epoch": 2.37, + "learning_rate": 0.0002494994994994995, + "loss": 0.0179, + "step": 50150 + }, + { + "epoch": 2.37, + "learning_rate": 0.0002492492492492492, + "loss": 0.021, + "step": 50200 + }, + { + "epoch": 2.37, + "learning_rate": 0.000248998998998999, + "loss": 0.0168, + "step": 50250 + }, + { + "epoch": 2.37, + "learning_rate": 0.00024874874874874874, + "loss": 0.0178, + "step": 50300 + }, + { + "epoch": 2.37, + "learning_rate": 0.0002484984984984985, + "loss": 0.0177, + "step": 50350 + }, + { + "epoch": 2.38, + "learning_rate": 0.00024824824824824825, + "loss": 0.0199, + "step": 50400 + }, + { + "epoch": 2.38, + "learning_rate": 0.000247997997997998, + "loss": 0.0167, + "step": 50450 + }, + { + "epoch": 2.38, + "learning_rate": 0.00024774774774774777, + "loss": 0.0214, + "step": 50500 + }, + { + "epoch": 2.38, + "learning_rate": 0.0002474974974974975, + "loss": 0.0175, + "step": 50550 + }, + { + "epoch": 2.39, + "learning_rate": 0.0002472472472472473, + "loss": 0.0168, + "step": 50600 + }, + { + "epoch": 2.39, + "learning_rate": 0.00024699699699699704, + "loss": 0.0143, + "step": 50650 + }, + { + "epoch": 2.39, + "learning_rate": 0.00024674674674674674, + "loss": 0.016, + "step": 50700 + }, + { + "epoch": 2.39, + "learning_rate": 0.0002464964964964965, + "loss": 0.0166, + "step": 50750 + }, + { + "epoch": 2.4, + "learning_rate": 0.00024624624624624625, + "loss": 0.0217, + "step": 50800 + }, + { + "epoch": 2.4, + "learning_rate": 0.000245995995995996, + "loss": 0.0153, + "step": 50850 + }, + { + "epoch": 2.4, + "learning_rate": 0.00024574574574574577, + "loss": 0.0178, + "step": 50900 + }, + { + "epoch": 2.4, + "learning_rate": 0.00024549549549549547, + "loss": 0.0181, + "step": 50950 + }, + { + "epoch": 2.41, + "learning_rate": 0.00024524524524524523, + "loss": 0.0199, + "step": 51000 + }, + { + "epoch": 2.41, + "eval_mdu_accuracy": 0.9389749262536873, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.879, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.938, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.64, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.996, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.736, + "eval_mdu_ar_string_equality_opt": 0.728, + "eval_mdu_ar_tanimoto": 0.973, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01136719062924385, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.603, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.642, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.186, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.184, + "eval_mdu_lum_test_ar_stable_precision": 0.656, + "eval_mdu_lum_test_ar_stable_recall": 0.61, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.656, + "eval_mdu_lum_test_ar_valid": 0.864, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1056.5158, + "eval_mdu_samples_per_second": 22.297, + "eval_mdu_steps_per_second": 4.46, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.311, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.71, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.311, + "eval_mdu_uspto_markush_ar_r": 0.693, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.247, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.759, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 51000 + }, + { + "epoch": 2.41, + "learning_rate": 0.000244994994994995, + "loss": 0.0187, + "step": 51050 + }, + { + "epoch": 2.41, + "learning_rate": 0.00024474474474474474, + "loss": 0.0194, + "step": 51100 + }, + { + "epoch": 2.41, + "learning_rate": 0.0002444944944944945, + "loss": 0.0174, + "step": 51150 + }, + { + "epoch": 2.41, + "learning_rate": 0.00024424424424424426, + "loss": 0.0176, + "step": 51200 + }, + { + "epoch": 2.42, + "learning_rate": 0.000243993993993994, + "loss": 0.0174, + "step": 51250 + }, + { + "epoch": 2.42, + "learning_rate": 0.00024374374374374374, + "loss": 0.0162, + "step": 51300 + }, + { + "epoch": 2.42, + "learning_rate": 0.0002434934934934935, + "loss": 0.0198, + "step": 51350 + }, + { + "epoch": 2.42, + "learning_rate": 0.00024324324324324326, + "loss": 0.0205, + "step": 51400 + }, + { + "epoch": 2.43, + "learning_rate": 0.000242992992992993, + "loss": 0.0204, + "step": 51450 + }, + { + "epoch": 2.43, + "learning_rate": 0.00024274274274274274, + "loss": 0.017, + "step": 51500 + }, + { + "epoch": 2.43, + "learning_rate": 0.0002424924924924925, + "loss": 0.0194, + "step": 51550 + }, + { + "epoch": 2.43, + "learning_rate": 0.00024224224224224226, + "loss": 0.0191, + "step": 51600 + }, + { + "epoch": 2.44, + "learning_rate": 0.000241991991991992, + "loss": 0.0158, + "step": 51650 + }, + { + "epoch": 2.44, + "learning_rate": 0.00024174174174174175, + "loss": 0.0186, + "step": 51700 + }, + { + "epoch": 2.44, + "learning_rate": 0.0002414914914914915, + "loss": 0.0162, + "step": 51750 + }, + { + "epoch": 2.44, + "learning_rate": 0.00024124124124124126, + "loss": 0.0148, + "step": 51800 + }, + { + "epoch": 2.45, + "learning_rate": 0.00024099099099099102, + "loss": 0.0175, + "step": 51850 + }, + { + "epoch": 2.45, + "learning_rate": 0.00024074074074074072, + "loss": 0.019, + "step": 51900 + }, + { + "epoch": 2.45, + "learning_rate": 0.00024049049049049048, + "loss": 0.015, + "step": 51950 + }, + { + "epoch": 2.45, + "learning_rate": 0.00024024024024024023, + "loss": 0.0176, + "step": 52000 + }, + { + "epoch": 2.46, + "learning_rate": 0.00023998998998999, + "loss": 0.0165, + "step": 52050 + }, + { + "epoch": 2.46, + "learning_rate": 0.00023973973973973975, + "loss": 0.015, + "step": 52100 + }, + { + "epoch": 2.46, + "learning_rate": 0.00023948948948948948, + "loss": 0.0172, + "step": 52150 + }, + { + "epoch": 2.46, + "learning_rate": 0.00023923923923923924, + "loss": 0.0176, + "step": 52200 + }, + { + "epoch": 2.46, + "learning_rate": 0.000238988988988989, + "loss": 0.0205, + "step": 52250 + }, + { + "epoch": 2.47, + "learning_rate": 0.00023873873873873875, + "loss": 0.0166, + "step": 52300 + }, + { + "epoch": 2.47, + "learning_rate": 0.0002384884884884885, + "loss": 0.0184, + "step": 52350 + }, + { + "epoch": 2.47, + "learning_rate": 0.00023823823823823824, + "loss": 0.0158, + "step": 52400 + }, + { + "epoch": 2.47, + "learning_rate": 0.000237987987987988, + "loss": 0.0151, + "step": 52450 + }, + { + "epoch": 2.48, + "learning_rate": 0.00023773773773773775, + "loss": 0.0182, + "step": 52500 + }, + { + "epoch": 2.48, + "eval_mdu_accuracy": 0.9440449852507374, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.862, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.68, + "eval_mdu_ar_r": 0.935, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.64, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.99, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.664, + "eval_mdu_ar_string_equality_opt": 0.648, + "eval_mdu_ar_tanimoto": 0.962, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.012067337520420551, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.34, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.612, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.679, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.288, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.654, + "eval_mdu_lum_test_ar_stable_recall": 0.615, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.681, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1035.8493, + "eval_mdu_samples_per_second": 22.742, + "eval_mdu_steps_per_second": 4.549, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.311, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.69, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.311, + "eval_mdu_uspto_markush_ar_r": 0.719, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.188, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.737, + "eval_mdu_uspto_markush_ar_valid": 0.986, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 52500 + }, + { + "epoch": 2.48, + "learning_rate": 0.0002374874874874875, + "loss": 0.0141, + "step": 52550 + }, + { + "epoch": 2.48, + "learning_rate": 0.00023723723723723724, + "loss": 0.0138, + "step": 52600 + }, + { + "epoch": 2.48, + "learning_rate": 0.00023698698698698697, + "loss": 0.0223, + "step": 52650 + }, + { + "epoch": 2.49, + "learning_rate": 0.00023673673673673673, + "loss": 0.0147, + "step": 52700 + }, + { + "epoch": 2.49, + "learning_rate": 0.00023648648648648648, + "loss": 0.0163, + "step": 52750 + }, + { + "epoch": 2.49, + "learning_rate": 0.00023623623623623624, + "loss": 0.0148, + "step": 52800 + }, + { + "epoch": 2.49, + "learning_rate": 0.000235985985985986, + "loss": 0.0185, + "step": 52850 + }, + { + "epoch": 2.5, + "learning_rate": 0.00023573573573573573, + "loss": 0.0174, + "step": 52900 + }, + { + "epoch": 2.5, + "learning_rate": 0.00023548548548548548, + "loss": 0.0209, + "step": 52950 + }, + { + "epoch": 2.5, + "learning_rate": 0.00023523523523523524, + "loss": 0.0166, + "step": 53000 + }, + { + "epoch": 2.5, + "learning_rate": 0.000234984984984985, + "loss": 0.0201, + "step": 53050 + }, + { + "epoch": 2.5, + "learning_rate": 0.00023473473473473476, + "loss": 0.0154, + "step": 53100 + }, + { + "epoch": 2.51, + "learning_rate": 0.00023448448448448449, + "loss": 0.0159, + "step": 53150 + }, + { + "epoch": 2.51, + "learning_rate": 0.00023423423423423424, + "loss": 0.0183, + "step": 53200 + }, + { + "epoch": 2.51, + "learning_rate": 0.000233983983983984, + "loss": 0.0164, + "step": 53250 + }, + { + "epoch": 2.51, + "learning_rate": 0.00023373373373373376, + "loss": 0.0196, + "step": 53300 + }, + { + "epoch": 2.52, + "learning_rate": 0.0002334834834834835, + "loss": 0.0193, + "step": 53350 + }, + { + "epoch": 2.52, + "learning_rate": 0.00023323323323323322, + "loss": 0.0185, + "step": 53400 + }, + { + "epoch": 2.52, + "learning_rate": 0.00023298298298298297, + "loss": 0.017, + "step": 53450 + }, + { + "epoch": 2.52, + "learning_rate": 0.00023273273273273273, + "loss": 0.0174, + "step": 53500 + }, + { + "epoch": 2.53, + "learning_rate": 0.0002324824824824825, + "loss": 0.0186, + "step": 53550 + }, + { + "epoch": 2.53, + "learning_rate": 0.00023223223223223225, + "loss": 0.0175, + "step": 53600 + }, + { + "epoch": 2.53, + "learning_rate": 0.00023198198198198198, + "loss": 0.0159, + "step": 53650 + }, + { + "epoch": 2.53, + "learning_rate": 0.00023173173173173173, + "loss": 0.0179, + "step": 53700 + }, + { + "epoch": 2.54, + "learning_rate": 0.0002314814814814815, + "loss": 0.017, + "step": 53750 + }, + { + "epoch": 2.54, + "learning_rate": 0.00023123123123123125, + "loss": 0.0174, + "step": 53800 + }, + { + "epoch": 2.54, + "learning_rate": 0.000230980980980981, + "loss": 0.0185, + "step": 53850 + }, + { + "epoch": 2.54, + "learning_rate": 0.00023073073073073073, + "loss": 0.0187, + "step": 53900 + }, + { + "epoch": 2.54, + "learning_rate": 0.0002304804804804805, + "loss": 0.017, + "step": 53950 + }, + { + "epoch": 2.55, + "learning_rate": 0.00023023023023023025, + "loss": 0.0179, + "step": 54000 + }, + { + "epoch": 2.55, + "eval_mdu_accuracy": 0.9437684365781711, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.819, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.938, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.753, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.998, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.712, + "eval_mdu_ar_string_equality_opt": 0.696, + "eval_mdu_ar_tanimoto": 0.977, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.010692344978451729, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.252, + "eval_mdu_lum_test_ar_inchi_equality": 0.437, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.618, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.654, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.288, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.666, + "eval_mdu_lum_test_ar_stable_recall": 0.626, + "eval_mdu_lum_test_ar_string_equality": 0.039, + "eval_mdu_lum_test_ar_string_equality_opt": 0.039, + "eval_mdu_lum_test_ar_tanimoto": 0.675, + "eval_mdu_lum_test_ar_valid": 0.922, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1007.9152, + "eval_mdu_samples_per_second": 23.372, + "eval_mdu_steps_per_second": 4.675, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.66, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.677, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.194, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.756, + "eval_mdu_uspto_markush_ar_valid": 0.973, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 54000 + }, + { + "epoch": 2.55, + "learning_rate": 0.00022997997997997998, + "loss": 0.0162, + "step": 54050 + }, + { + "epoch": 2.55, + "learning_rate": 0.00022972972972972974, + "loss": 0.014, + "step": 54100 + }, + { + "epoch": 2.55, + "learning_rate": 0.00022947947947947947, + "loss": 0.0153, + "step": 54150 + }, + { + "epoch": 2.56, + "learning_rate": 0.00022922922922922922, + "loss": 0.0155, + "step": 54200 + }, + { + "epoch": 2.56, + "learning_rate": 0.00022897897897897898, + "loss": 0.0174, + "step": 54250 + }, + { + "epoch": 2.56, + "learning_rate": 0.00022872872872872874, + "loss": 0.0167, + "step": 54300 + }, + { + "epoch": 2.56, + "learning_rate": 0.0002284784784784785, + "loss": 0.0166, + "step": 54350 + }, + { + "epoch": 2.57, + "learning_rate": 0.00022822822822822822, + "loss": 0.0169, + "step": 54400 + }, + { + "epoch": 2.57, + "learning_rate": 0.00022797797797797798, + "loss": 0.0171, + "step": 54450 + }, + { + "epoch": 2.57, + "learning_rate": 0.00022772772772772774, + "loss": 0.0186, + "step": 54500 + }, + { + "epoch": 2.57, + "learning_rate": 0.0002274774774774775, + "loss": 0.0177, + "step": 54550 + }, + { + "epoch": 2.58, + "learning_rate": 0.00022722722722722725, + "loss": 0.0182, + "step": 54600 + }, + { + "epoch": 2.58, + "learning_rate": 0.00022697697697697698, + "loss": 0.02, + "step": 54650 + }, + { + "epoch": 2.58, + "learning_rate": 0.00022672672672672674, + "loss": 0.0181, + "step": 54700 + }, + { + "epoch": 2.58, + "learning_rate": 0.0002264764764764765, + "loss": 0.0194, + "step": 54750 + }, + { + "epoch": 2.58, + "learning_rate": 0.00022622622622622623, + "loss": 0.0148, + "step": 54800 + }, + { + "epoch": 2.59, + "learning_rate": 0.00022597597597597596, + "loss": 0.0157, + "step": 54850 + }, + { + "epoch": 2.59, + "learning_rate": 0.00022572572572572571, + "loss": 0.0165, + "step": 54900 + }, + { + "epoch": 2.59, + "learning_rate": 0.00022547547547547547, + "loss": 0.0191, + "step": 54950 + }, + { + "epoch": 2.59, + "learning_rate": 0.00022522522522522523, + "loss": 0.0138, + "step": 55000 + }, + { + "epoch": 2.6, + "learning_rate": 0.00022497497497497499, + "loss": 0.0174, + "step": 55050 + }, + { + "epoch": 2.6, + "learning_rate": 0.00022472472472472472, + "loss": 0.0159, + "step": 55100 + }, + { + "epoch": 2.6, + "learning_rate": 0.00022447447447447447, + "loss": 0.017, + "step": 55150 + }, + { + "epoch": 2.6, + "learning_rate": 0.00022422422422422423, + "loss": 0.0152, + "step": 55200 + }, + { + "epoch": 2.61, + "learning_rate": 0.000223973973973974, + "loss": 0.0188, + "step": 55250 + }, + { + "epoch": 2.61, + "learning_rate": 0.00022372372372372374, + "loss": 0.0165, + "step": 55300 + }, + { + "epoch": 2.61, + "learning_rate": 0.00022347347347347347, + "loss": 0.0157, + "step": 55350 + }, + { + "epoch": 2.61, + "learning_rate": 0.00022322322322322323, + "loss": 0.0126, + "step": 55400 + }, + { + "epoch": 2.62, + "learning_rate": 0.000222972972972973, + "loss": 0.0161, + "step": 55450 + }, + { + "epoch": 2.62, + "learning_rate": 0.00022272272272272272, + "loss": 0.0163, + "step": 55500 + }, + { + "epoch": 2.62, + "eval_mdu_accuracy": 0.9420169616519174, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.837, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.932, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.711, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.99, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.68, + "eval_mdu_ar_string_equality_opt": 0.68, + "eval_mdu_ar_tanimoto": 0.973, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.011068965308368206, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.427, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.635, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.696, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.641, + "eval_mdu_lum_test_ar_stable_recall": 0.608, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.671, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1034.4654, + "eval_mdu_samples_per_second": 22.772, + "eval_mdu_steps_per_second": 4.555, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.243, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.527, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.64, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.243, + "eval_mdu_uspto_markush_ar_r": 0.652, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.156, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.731, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 55500 + }, + { + "epoch": 2.62, + "learning_rate": 0.00022247247247247248, + "loss": 0.0156, + "step": 55550 + }, + { + "epoch": 2.62, + "learning_rate": 0.0002222222222222222, + "loss": 0.017, + "step": 55600 + }, + { + "epoch": 2.62, + "learning_rate": 0.00022197197197197196, + "loss": 0.015, + "step": 55650 + }, + { + "epoch": 2.63, + "learning_rate": 0.00022172172172172172, + "loss": 0.0171, + "step": 55700 + }, + { + "epoch": 2.63, + "learning_rate": 0.00022147147147147148, + "loss": 0.0159, + "step": 55750 + }, + { + "epoch": 2.63, + "learning_rate": 0.00022122122122122123, + "loss": 0.0174, + "step": 55800 + }, + { + "epoch": 2.63, + "learning_rate": 0.00022097097097097096, + "loss": 0.0167, + "step": 55850 + }, + { + "epoch": 2.64, + "learning_rate": 0.00022072072072072072, + "loss": 0.0147, + "step": 55900 + }, + { + "epoch": 2.64, + "learning_rate": 0.00022047047047047048, + "loss": 0.0175, + "step": 55950 + }, + { + "epoch": 2.64, + "learning_rate": 0.00022022022022022024, + "loss": 0.0172, + "step": 56000 + }, + { + "epoch": 2.64, + "learning_rate": 0.00021996996996997, + "loss": 0.0157, + "step": 56050 + }, + { + "epoch": 2.65, + "learning_rate": 0.00021971971971971972, + "loss": 0.0194, + "step": 56100 + }, + { + "epoch": 2.65, + "learning_rate": 0.00021946946946946948, + "loss": 0.0179, + "step": 56150 + }, + { + "epoch": 2.65, + "learning_rate": 0.00021921921921921924, + "loss": 0.0153, + "step": 56200 + }, + { + "epoch": 2.65, + "learning_rate": 0.00021896896896896897, + "loss": 0.0172, + "step": 56250 + }, + { + "epoch": 2.66, + "learning_rate": 0.00021871871871871872, + "loss": 0.0177, + "step": 56300 + }, + { + "epoch": 2.66, + "learning_rate": 0.00021846846846846845, + "loss": 0.0174, + "step": 56350 + }, + { + "epoch": 2.66, + "learning_rate": 0.0002182182182182182, + "loss": 0.0198, + "step": 56400 + }, + { + "epoch": 2.66, + "learning_rate": 0.00021796796796796797, + "loss": 0.0164, + "step": 56450 + }, + { + "epoch": 2.66, + "learning_rate": 0.00021771771771771773, + "loss": 0.0191, + "step": 56500 + }, + { + "epoch": 2.67, + "learning_rate": 0.00021746746746746748, + "loss": 0.027, + "step": 56550 + }, + { + "epoch": 2.67, + "learning_rate": 0.0002172172172172172, + "loss": 0.015, + "step": 56600 + }, + { + "epoch": 2.67, + "learning_rate": 0.00021696696696696697, + "loss": 0.0144, + "step": 56650 + }, + { + "epoch": 2.67, + "learning_rate": 0.00021671671671671673, + "loss": 0.0141, + "step": 56700 + }, + { + "epoch": 2.68, + "learning_rate": 0.00021646646646646648, + "loss": 0.0169, + "step": 56750 + }, + { + "epoch": 2.68, + "learning_rate": 0.00021621621621621624, + "loss": 0.0135, + "step": 56800 + }, + { + "epoch": 2.68, + "learning_rate": 0.00021596596596596597, + "loss": 0.0184, + "step": 56850 + }, + { + "epoch": 2.68, + "learning_rate": 0.00021571571571571573, + "loss": 0.0171, + "step": 56900 + }, + { + "epoch": 2.69, + "learning_rate": 0.00021546546546546546, + "loss": 0.0178, + "step": 56950 + }, + { + "epoch": 2.69, + "learning_rate": 0.00021521521521521522, + "loss": 0.0159, + "step": 57000 + }, + { + "epoch": 2.69, + "eval_mdu_accuracy": 0.9421091445427728, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.833, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.919, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.667, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.696, + "eval_mdu_ar_string_equality_opt": 0.696, + "eval_mdu_ar_tanimoto": 0.96, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.011643004603683949, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.33, + "eval_mdu_lum_test_ar_inchi_equality": 0.447, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.635, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.722, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.288, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.652, + "eval_mdu_lum_test_ar_stable_recall": 0.598, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.705, + "eval_mdu_lum_test_ar_valid": 0.893, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1017.203, + "eval_mdu_samples_per_second": 23.159, + "eval_mdu_steps_per_second": 4.632, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.697, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.7, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.124, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.763, + "eval_mdu_uspto_markush_ar_valid": 0.973, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 57000 + }, + { + "epoch": 2.69, + "learning_rate": 0.00021496496496496497, + "loss": 0.0186, + "step": 57050 + }, + { + "epoch": 2.69, + "learning_rate": 0.0002147147147147147, + "loss": 0.0184, + "step": 57100 + }, + { + "epoch": 2.7, + "learning_rate": 0.00021446446446446446, + "loss": 0.0162, + "step": 57150 + }, + { + "epoch": 2.7, + "learning_rate": 0.00021421421421421422, + "loss": 0.0159, + "step": 57200 + }, + { + "epoch": 2.7, + "learning_rate": 0.00021396396396396397, + "loss": 0.0173, + "step": 57250 + }, + { + "epoch": 2.7, + "learning_rate": 0.00021371371371371373, + "loss": 0.0165, + "step": 57300 + }, + { + "epoch": 2.7, + "learning_rate": 0.00021346346346346346, + "loss": 0.0168, + "step": 57350 + }, + { + "epoch": 2.71, + "learning_rate": 0.00021321321321321322, + "loss": 0.0169, + "step": 57400 + }, + { + "epoch": 2.71, + "learning_rate": 0.00021296296296296298, + "loss": 0.0153, + "step": 57450 + }, + { + "epoch": 2.71, + "learning_rate": 0.00021271271271271273, + "loss": 0.0173, + "step": 57500 + }, + { + "epoch": 2.71, + "learning_rate": 0.0002124624624624625, + "loss": 0.0175, + "step": 57550 + }, + { + "epoch": 2.72, + "learning_rate": 0.00021221221221221222, + "loss": 0.0146, + "step": 57600 + }, + { + "epoch": 2.72, + "learning_rate": 0.00021196196196196195, + "loss": 0.0156, + "step": 57650 + }, + { + "epoch": 2.72, + "learning_rate": 0.0002117117117117117, + "loss": 0.0179, + "step": 57700 + }, + { + "epoch": 2.72, + "learning_rate": 0.00021146146146146146, + "loss": 0.0175, + "step": 57750 + }, + { + "epoch": 2.73, + "learning_rate": 0.00021121121121121122, + "loss": 0.0162, + "step": 57800 + }, + { + "epoch": 2.73, + "learning_rate": 0.00021096096096096095, + "loss": 0.0135, + "step": 57850 + }, + { + "epoch": 2.73, + "learning_rate": 0.0002107107107107107, + "loss": 0.016, + "step": 57900 + }, + { + "epoch": 2.73, + "learning_rate": 0.00021046046046046047, + "loss": 0.015, + "step": 57950 + }, + { + "epoch": 2.74, + "learning_rate": 0.00021021021021021022, + "loss": 0.0202, + "step": 58000 + }, + { + "epoch": 2.74, + "learning_rate": 0.00020995995995995995, + "loss": 0.0162, + "step": 58050 + }, + { + "epoch": 2.74, + "learning_rate": 0.0002097097097097097, + "loss": 0.0144, + "step": 58100 + }, + { + "epoch": 2.74, + "learning_rate": 0.00020945945945945947, + "loss": 0.0169, + "step": 58150 + }, + { + "epoch": 2.75, + "learning_rate": 0.00020920920920920922, + "loss": 0.0161, + "step": 58200 + }, + { + "epoch": 2.75, + "learning_rate": 0.00020895895895895898, + "loss": 0.0147, + "step": 58250 + }, + { + "epoch": 2.75, + "learning_rate": 0.0002087087087087087, + "loss": 0.0152, + "step": 58300 + }, + { + "epoch": 2.75, + "learning_rate": 0.00020845845845845847, + "loss": 0.0162, + "step": 58350 + }, + { + "epoch": 2.75, + "learning_rate": 0.0002082082082082082, + "loss": 0.0159, + "step": 58400 + }, + { + "epoch": 2.76, + "learning_rate": 0.00020795795795795796, + "loss": 0.0157, + "step": 58450 + }, + { + "epoch": 2.76, + "learning_rate": 0.0002077077077077077, + "loss": 0.0153, + "step": 58500 + }, + { + "epoch": 2.76, + "eval_mdu_accuracy": 0.9446902654867256, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.839, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.923, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.69, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.999, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.696, + "eval_mdu_ar_string_equality_opt": 0.688, + "eval_mdu_ar_tanimoto": 0.963, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.010294605977833271, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.526, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.669, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.282, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.674, + "eval_mdu_lum_test_ar_stable_recall": 0.627, + "eval_mdu_lum_test_ar_string_equality": 0.049, + "eval_mdu_lum_test_ar_string_equality_opt": 0.049, + "eval_mdu_lum_test_ar_tanimoto": 0.67, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1020.4352, + "eval_mdu_samples_per_second": 23.085, + "eval_mdu_steps_per_second": 4.618, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.311, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.527, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.693, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.311, + "eval_mdu_uspto_markush_ar_r": 0.711, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.151, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.751, + "eval_mdu_uspto_markush_ar_valid": 0.986, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 58500 + }, + { + "epoch": 2.76, + "learning_rate": 0.00020745745745745744, + "loss": 0.014, + "step": 58550 + }, + { + "epoch": 2.76, + "learning_rate": 0.0002072072072072072, + "loss": 0.0148, + "step": 58600 + }, + { + "epoch": 2.77, + "learning_rate": 0.00020695695695695696, + "loss": 0.0152, + "step": 58650 + }, + { + "epoch": 2.77, + "learning_rate": 0.00020670670670670671, + "loss": 0.0171, + "step": 58700 + }, + { + "epoch": 2.77, + "learning_rate": 0.00020645645645645647, + "loss": 0.0129, + "step": 58750 + }, + { + "epoch": 2.77, + "learning_rate": 0.0002062062062062062, + "loss": 0.0148, + "step": 58800 + }, + { + "epoch": 2.78, + "learning_rate": 0.00020595595595595596, + "loss": 0.0157, + "step": 58850 + }, + { + "epoch": 2.78, + "learning_rate": 0.00020570570570570572, + "loss": 0.0148, + "step": 58900 + }, + { + "epoch": 2.78, + "learning_rate": 0.00020545545545545547, + "loss": 0.015, + "step": 58950 + }, + { + "epoch": 2.78, + "learning_rate": 0.00020520520520520523, + "loss": 0.016, + "step": 59000 + }, + { + "epoch": 2.79, + "learning_rate": 0.00020495495495495496, + "loss": 0.0149, + "step": 59050 + }, + { + "epoch": 2.79, + "learning_rate": 0.0002047047047047047, + "loss": 0.0166, + "step": 59100 + }, + { + "epoch": 2.79, + "learning_rate": 0.00020445445445445445, + "loss": 0.0166, + "step": 59150 + }, + { + "epoch": 2.79, + "learning_rate": 0.0002042042042042042, + "loss": 0.016, + "step": 59200 + }, + { + "epoch": 2.79, + "learning_rate": 0.00020395395395395396, + "loss": 0.0188, + "step": 59250 + }, + { + "epoch": 2.8, + "learning_rate": 0.0002037037037037037, + "loss": 0.0175, + "step": 59300 + }, + { + "epoch": 2.8, + "learning_rate": 0.00020345345345345345, + "loss": 0.0146, + "step": 59350 + }, + { + "epoch": 2.8, + "learning_rate": 0.0002032032032032032, + "loss": 0.0185, + "step": 59400 + }, + { + "epoch": 2.8, + "learning_rate": 0.00020295295295295296, + "loss": 0.0148, + "step": 59450 + }, + { + "epoch": 2.81, + "learning_rate": 0.00020270270270270272, + "loss": 0.02, + "step": 59500 + }, + { + "epoch": 2.81, + "learning_rate": 0.00020245245245245245, + "loss": 0.0175, + "step": 59550 + }, + { + "epoch": 2.81, + "learning_rate": 0.0002022022022022022, + "loss": 0.0194, + "step": 59600 + }, + { + "epoch": 2.81, + "learning_rate": 0.00020195195195195196, + "loss": 0.0178, + "step": 59650 + }, + { + "epoch": 2.82, + "learning_rate": 0.00020170170170170172, + "loss": 0.0174, + "step": 59700 + }, + { + "epoch": 2.82, + "learning_rate": 0.00020145145145145148, + "loss": 0.0205, + "step": 59750 + }, + { + "epoch": 2.82, + "learning_rate": 0.0002012012012012012, + "loss": 0.0185, + "step": 59800 + }, + { + "epoch": 2.82, + "learning_rate": 0.00020095095095095094, + "loss": 0.0157, + "step": 59850 + }, + { + "epoch": 2.83, + "learning_rate": 0.0002007007007007007, + "loss": 0.0171, + "step": 59900 + }, + { + "epoch": 2.83, + "learning_rate": 0.00020045045045045045, + "loss": 0.0194, + "step": 59950 + }, + { + "epoch": 2.83, + "learning_rate": 0.0002002002002002002, + "loss": 0.0146, + "step": 60000 + }, + { + "epoch": 2.83, + "eval_mdu_accuracy": 0.942754424778761, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.851, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.934, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.673, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.998, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.712, + "eval_mdu_ar_string_equality_opt": 0.72, + "eval_mdu_ar_tanimoto": 0.974, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.011621988378465176, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.417, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.635, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.669, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.665, + "eval_mdu_lum_test_ar_stable_recall": 0.623, + "eval_mdu_lum_test_ar_string_equality": 0.029, + "eval_mdu_lum_test_ar_string_equality_opt": 0.029, + "eval_mdu_lum_test_ar_tanimoto": 0.68, + "eval_mdu_lum_test_ar_valid": 0.893, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 989.9044, + "eval_mdu_samples_per_second": 23.797, + "eval_mdu_steps_per_second": 4.76, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.514, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.663, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.615, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.242, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.725, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 60000 + }, + { + "epoch": 2.83, + "learning_rate": 0.00019994994994994994, + "loss": 0.0178, + "step": 60050 + }, + { + "epoch": 2.83, + "learning_rate": 0.0001996996996996997, + "loss": 0.0155, + "step": 60100 + }, + { + "epoch": 2.84, + "learning_rate": 0.00019944944944944945, + "loss": 0.0147, + "step": 60150 + }, + { + "epoch": 2.84, + "learning_rate": 0.0001991991991991992, + "loss": 0.0156, + "step": 60200 + }, + { + "epoch": 2.84, + "learning_rate": 0.00019894894894894897, + "loss": 0.0162, + "step": 60250 + }, + { + "epoch": 2.84, + "learning_rate": 0.0001986986986986987, + "loss": 0.015, + "step": 60300 + }, + { + "epoch": 2.85, + "learning_rate": 0.00019844844844844845, + "loss": 0.0178, + "step": 60350 + }, + { + "epoch": 2.85, + "learning_rate": 0.0001981981981981982, + "loss": 0.0183, + "step": 60400 + }, + { + "epoch": 2.85, + "learning_rate": 0.00019794794794794797, + "loss": 0.0167, + "step": 60450 + }, + { + "epoch": 2.85, + "learning_rate": 0.00019769769769769773, + "loss": 0.0188, + "step": 60500 + }, + { + "epoch": 2.86, + "learning_rate": 0.00019744744744744743, + "loss": 0.0136, + "step": 60550 + }, + { + "epoch": 2.86, + "learning_rate": 0.00019719719719719719, + "loss": 0.0135, + "step": 60600 + }, + { + "epoch": 2.86, + "learning_rate": 0.00019694694694694694, + "loss": 0.0142, + "step": 60650 + }, + { + "epoch": 2.86, + "learning_rate": 0.0001966966966966967, + "loss": 0.0188, + "step": 60700 + }, + { + "epoch": 2.87, + "learning_rate": 0.00019644644644644646, + "loss": 0.0157, + "step": 60750 + }, + { + "epoch": 2.87, + "learning_rate": 0.0001961961961961962, + "loss": 0.0179, + "step": 60800 + }, + { + "epoch": 2.87, + "learning_rate": 0.00019594594594594594, + "loss": 0.0143, + "step": 60850 + }, + { + "epoch": 2.87, + "learning_rate": 0.0001956956956956957, + "loss": 0.0161, + "step": 60900 + }, + { + "epoch": 2.87, + "learning_rate": 0.00019544544544544546, + "loss": 0.0155, + "step": 60950 + }, + { + "epoch": 2.88, + "learning_rate": 0.0001951951951951952, + "loss": 0.0179, + "step": 61000 + }, + { + "epoch": 2.88, + "learning_rate": 0.00019494494494494495, + "loss": 0.0159, + "step": 61050 + }, + { + "epoch": 2.88, + "learning_rate": 0.0001946946946946947, + "loss": 0.0187, + "step": 61100 + }, + { + "epoch": 2.88, + "learning_rate": 0.00019444444444444446, + "loss": 0.0121, + "step": 61150 + }, + { + "epoch": 2.89, + "learning_rate": 0.00019419419419419422, + "loss": 0.0143, + "step": 61200 + }, + { + "epoch": 2.89, + "learning_rate": 0.00019394394394394395, + "loss": 0.0157, + "step": 61250 + }, + { + "epoch": 2.89, + "learning_rate": 0.00019369369369369368, + "loss": 0.016, + "step": 61300 + }, + { + "epoch": 2.89, + "learning_rate": 0.00019344344344344343, + "loss": 0.0145, + "step": 61350 + }, + { + "epoch": 2.9, + "learning_rate": 0.0001931931931931932, + "loss": 0.0164, + "step": 61400 + }, + { + "epoch": 2.9, + "learning_rate": 0.00019294294294294295, + "loss": 0.0162, + "step": 61450 + }, + { + "epoch": 2.9, + "learning_rate": 0.00019269269269269268, + "loss": 0.0153, + "step": 61500 + }, + { + "epoch": 2.9, + "eval_mdu_accuracy": 0.942754424778761, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.823, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.68, + "eval_mdu_ar_r": 0.942, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.667, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.996, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.696, + "eval_mdu_ar_string_equality_opt": 0.688, + "eval_mdu_ar_tanimoto": 0.971, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01078527607023716, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.311, + "eval_mdu_lum_test_ar_inchi_equality": 0.476, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.652, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.699, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.09, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.655, + "eval_mdu_lum_test_ar_stable_recall": 0.607, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.71, + "eval_mdu_lum_test_ar_valid": 0.922, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1003.2909, + "eval_mdu_samples_per_second": 23.48, + "eval_mdu_steps_per_second": 4.697, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.595, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.635, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.735, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.21, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.778, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 61500 + }, + { + "epoch": 2.9, + "learning_rate": 0.00019244244244244244, + "loss": 0.0156, + "step": 61550 + }, + { + "epoch": 2.91, + "learning_rate": 0.0001921921921921922, + "loss": 0.0148, + "step": 61600 + }, + { + "epoch": 2.91, + "learning_rate": 0.00019194194194194195, + "loss": 0.0148, + "step": 61650 + }, + { + "epoch": 2.91, + "learning_rate": 0.0001916916916916917, + "loss": 0.0156, + "step": 61700 + }, + { + "epoch": 2.91, + "learning_rate": 0.00019144144144144144, + "loss": 0.0182, + "step": 61750 + }, + { + "epoch": 2.91, + "learning_rate": 0.0001911911911911912, + "loss": 0.0154, + "step": 61800 + }, + { + "epoch": 2.92, + "learning_rate": 0.00019094094094094095, + "loss": 0.0171, + "step": 61850 + }, + { + "epoch": 2.92, + "learning_rate": 0.0001906906906906907, + "loss": 0.0161, + "step": 61900 + }, + { + "epoch": 2.92, + "learning_rate": 0.00019044044044044047, + "loss": 0.0132, + "step": 61950 + }, + { + "epoch": 2.92, + "learning_rate": 0.00019019019019019017, + "loss": 0.0153, + "step": 62000 + }, + { + "epoch": 2.93, + "learning_rate": 0.00018993993993993993, + "loss": 0.0143, + "step": 62050 + }, + { + "epoch": 2.93, + "learning_rate": 0.00018968968968968968, + "loss": 0.0148, + "step": 62100 + }, + { + "epoch": 2.93, + "learning_rate": 0.00018943943943943944, + "loss": 0.0175, + "step": 62150 + }, + { + "epoch": 2.93, + "learning_rate": 0.0001891891891891892, + "loss": 0.015, + "step": 62200 + }, + { + "epoch": 2.94, + "learning_rate": 0.00018893893893893893, + "loss": 0.0171, + "step": 62250 + }, + { + "epoch": 2.94, + "learning_rate": 0.00018868868868868868, + "loss": 0.0169, + "step": 62300 + }, + { + "epoch": 2.94, + "learning_rate": 0.00018843843843843844, + "loss": 0.014, + "step": 62350 + }, + { + "epoch": 2.94, + "learning_rate": 0.0001881881881881882, + "loss": 0.0169, + "step": 62400 + }, + { + "epoch": 2.95, + "learning_rate": 0.00018793793793793796, + "loss": 0.0146, + "step": 62450 + }, + { + "epoch": 2.95, + "learning_rate": 0.00018768768768768769, + "loss": 0.0147, + "step": 62500 + }, + { + "epoch": 2.95, + "learning_rate": 0.00018743743743743744, + "loss": 0.017, + "step": 62550 + }, + { + "epoch": 2.95, + "learning_rate": 0.0001871871871871872, + "loss": 0.0157, + "step": 62600 + }, + { + "epoch": 2.95, + "learning_rate": 0.00018693693693693696, + "loss": 0.0171, + "step": 62650 + }, + { + "epoch": 2.96, + "learning_rate": 0.00018668668668668671, + "loss": 0.0161, + "step": 62700 + }, + { + "epoch": 2.96, + "learning_rate": 0.00018643643643643642, + "loss": 0.0154, + "step": 62750 + }, + { + "epoch": 2.96, + "learning_rate": 0.00018618618618618617, + "loss": 0.0145, + "step": 62800 + }, + { + "epoch": 2.96, + "learning_rate": 0.00018593593593593593, + "loss": 0.0133, + "step": 62850 + }, + { + "epoch": 2.97, + "learning_rate": 0.0001856856856856857, + "loss": 0.0132, + "step": 62900 + }, + { + "epoch": 2.97, + "learning_rate": 0.00018543543543543545, + "loss": 0.0155, + "step": 62950 + }, + { + "epoch": 2.97, + "learning_rate": 0.00018518518518518518, + "loss": 0.0149, + "step": 63000 + }, + { + "epoch": 2.97, + "eval_mdu_accuracy": 0.9450589970501475, + "eval_mdu_ar_cxsmi_equality": 0.712, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.862, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.929, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.649, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.982, + "eval_mdu_ar_string_equality": 0.72, + "eval_mdu_ar_string_equality_opt": 0.712, + "eval_mdu_ar_tanimoto": 0.971, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.010232118889689445, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.398, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.718, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.688, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.096, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.223, + "eval_mdu_lum_test_ar_stable_precision": 0.658, + "eval_mdu_lum_test_ar_stable_recall": 0.608, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.668, + "eval_mdu_lum_test_ar_valid": 0.893, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1010.0116, + "eval_mdu_samples_per_second": 23.323, + "eval_mdu_steps_per_second": 4.665, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.311, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.5, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.595, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.311, + "eval_mdu_uspto_markush_ar_r": 0.732, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.21, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.731, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 63000 + }, + { + "epoch": 2.97, + "learning_rate": 0.00018493493493493493, + "loss": 0.0157, + "step": 63050 + }, + { + "epoch": 2.98, + "learning_rate": 0.0001846846846846847, + "loss": 0.0147, + "step": 63100 + }, + { + "epoch": 2.98, + "learning_rate": 0.00018443443443443445, + "loss": 0.0173, + "step": 63150 + }, + { + "epoch": 2.98, + "learning_rate": 0.0001841841841841842, + "loss": 0.0153, + "step": 63200 + }, + { + "epoch": 2.98, + "learning_rate": 0.00018393393393393393, + "loss": 0.0121, + "step": 63250 + }, + { + "epoch": 2.99, + "learning_rate": 0.0001836836836836837, + "loss": 0.0175, + "step": 63300 + }, + { + "epoch": 2.99, + "learning_rate": 0.00018343343343343345, + "loss": 0.0175, + "step": 63350 + }, + { + "epoch": 2.99, + "learning_rate": 0.0001831831831831832, + "loss": 0.0146, + "step": 63400 + }, + { + "epoch": 2.99, + "learning_rate": 0.00018293293293293296, + "loss": 0.015, + "step": 63450 + }, + { + "epoch": 3.0, + "learning_rate": 0.00018268268268268267, + "loss": 0.0158, + "step": 63500 + }, + { + "epoch": 3.0, + "learning_rate": 0.00018243243243243242, + "loss": 0.0145, + "step": 63550 + }, + { + "epoch": 3.0, + "learning_rate": 0.00018218218218218218, + "loss": 0.015, + "step": 63600 + }, + { + "epoch": 3.0, + "learning_rate": 0.00018193193193193194, + "loss": 0.0138, + "step": 63650 + }, + { + "epoch": 3.0, + "learning_rate": 0.0001816816816816817, + "loss": 0.0127, + "step": 63700 + }, + { + "epoch": 3.01, + "learning_rate": 0.00018143143143143142, + "loss": 0.0134, + "step": 63750 + }, + { + "epoch": 3.01, + "learning_rate": 0.00018118118118118118, + "loss": 0.0149, + "step": 63800 + }, + { + "epoch": 3.01, + "learning_rate": 0.00018093093093093094, + "loss": 0.014, + "step": 63850 + }, + { + "epoch": 3.01, + "learning_rate": 0.0001806806806806807, + "loss": 0.0144, + "step": 63900 + }, + { + "epoch": 3.02, + "learning_rate": 0.00018043043043043045, + "loss": 0.0149, + "step": 63950 + }, + { + "epoch": 3.02, + "learning_rate": 0.00018018018018018018, + "loss": 0.0127, + "step": 64000 + }, + { + "epoch": 3.02, + "learning_rate": 0.00017992992992992994, + "loss": 0.0138, + "step": 64050 + }, + { + "epoch": 3.02, + "learning_rate": 0.0001796796796796797, + "loss": 0.0128, + "step": 64100 + }, + { + "epoch": 3.03, + "learning_rate": 0.00017942942942942945, + "loss": 0.0118, + "step": 64150 + }, + { + "epoch": 3.03, + "learning_rate": 0.00017917917917917916, + "loss": 0.0126, + "step": 64200 + }, + { + "epoch": 3.03, + "learning_rate": 0.00017892892892892891, + "loss": 0.0139, + "step": 64250 + }, + { + "epoch": 3.03, + "learning_rate": 0.00017867867867867867, + "loss": 0.0122, + "step": 64300 + }, + { + "epoch": 3.04, + "learning_rate": 0.00017842842842842843, + "loss": 0.0124, + "step": 64350 + }, + { + "epoch": 3.04, + "learning_rate": 0.00017817817817817819, + "loss": 0.0138, + "step": 64400 + }, + { + "epoch": 3.04, + "learning_rate": 0.00017792792792792792, + "loss": 0.0116, + "step": 64450 + }, + { + "epoch": 3.04, + "learning_rate": 0.00017767767767767767, + "loss": 0.0141, + "step": 64500 + }, + { + "epoch": 3.04, + "eval_mdu_accuracy": 0.941924778761062, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.808, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.838, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.688, + "eval_mdu_ar_r": 0.907, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.744, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.989, + "eval_mdu_ar_stable_recall": 0.979, + "eval_mdu_ar_string_equality": 0.712, + "eval_mdu_ar_string_equality_opt": 0.712, + "eval_mdu_ar_tanimoto": 0.952, + "eval_mdu_ar_valid": 0.976, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.01103063952177763, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.291, + "eval_mdu_lum_test_ar_inchi_equality": 0.456, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.635, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.671, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.651, + "eval_mdu_lum_test_ar_stable_recall": 0.602, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.71, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 995.6417, + "eval_mdu_samples_per_second": 23.66, + "eval_mdu_steps_per_second": 4.733, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.351, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.72, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.351, + "eval_mdu_uspto_markush_ar_r": 0.735, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.242, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.78, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 64500 + }, + { + "epoch": 3.04, + "learning_rate": 0.00017742742742742743, + "loss": 0.0115, + "step": 64550 + }, + { + "epoch": 3.05, + "learning_rate": 0.0001771771771771772, + "loss": 0.0125, + "step": 64600 + }, + { + "epoch": 3.05, + "learning_rate": 0.00017692692692692694, + "loss": 0.0128, + "step": 64650 + }, + { + "epoch": 3.05, + "learning_rate": 0.00017667667667667667, + "loss": 0.0126, + "step": 64700 + }, + { + "epoch": 3.05, + "learning_rate": 0.00017642642642642643, + "loss": 0.0144, + "step": 64750 + }, + { + "epoch": 3.06, + "learning_rate": 0.0001761761761761762, + "loss": 0.0131, + "step": 64800 + }, + { + "epoch": 3.06, + "learning_rate": 0.00017592592592592595, + "loss": 0.0129, + "step": 64850 + }, + { + "epoch": 3.06, + "learning_rate": 0.00017567567567567568, + "loss": 0.0137, + "step": 64900 + }, + { + "epoch": 3.06, + "learning_rate": 0.0001754254254254254, + "loss": 0.0167, + "step": 64950 + }, + { + "epoch": 3.07, + "learning_rate": 0.00017517517517517516, + "loss": 0.0151, + "step": 65000 + }, + { + "epoch": 3.07, + "learning_rate": 0.00017492492492492492, + "loss": 0.0117, + "step": 65050 + }, + { + "epoch": 3.07, + "learning_rate": 0.00017467467467467468, + "loss": 0.0123, + "step": 65100 + }, + { + "epoch": 3.07, + "learning_rate": 0.00017442442442442443, + "loss": 0.0169, + "step": 65150 + }, + { + "epoch": 3.08, + "learning_rate": 0.00017417417417417416, + "loss": 0.0119, + "step": 65200 + }, + { + "epoch": 3.08, + "learning_rate": 0.00017392392392392392, + "loss": 0.0123, + "step": 65250 + }, + { + "epoch": 3.08, + "learning_rate": 0.00017367367367367368, + "loss": 0.0122, + "step": 65300 + }, + { + "epoch": 3.08, + "learning_rate": 0.00017342342342342344, + "loss": 0.0132, + "step": 65350 + }, + { + "epoch": 3.08, + "learning_rate": 0.0001731731731731732, + "loss": 0.0115, + "step": 65400 + }, + { + "epoch": 3.09, + "learning_rate": 0.00017292292292292292, + "loss": 0.0136, + "step": 65450 + }, + { + "epoch": 3.09, + "learning_rate": 0.00017267267267267268, + "loss": 0.013, + "step": 65500 + }, + { + "epoch": 3.09, + "learning_rate": 0.00017242242242242244, + "loss": 0.0104, + "step": 65550 + }, + { + "epoch": 3.09, + "learning_rate": 0.0001721721721721722, + "loss": 0.0124, + "step": 65600 + }, + { + "epoch": 3.1, + "learning_rate": 0.00017192192192192192, + "loss": 0.0164, + "step": 65650 + }, + { + "epoch": 3.1, + "learning_rate": 0.00017167167167167165, + "loss": 0.0142, + "step": 65700 + }, + { + "epoch": 3.1, + "learning_rate": 0.0001714214214214214, + "loss": 0.0127, + "step": 65750 + }, + { + "epoch": 3.1, + "learning_rate": 0.00017117117117117117, + "loss": 0.0121, + "step": 65800 + }, + { + "epoch": 3.11, + "learning_rate": 0.00017092092092092093, + "loss": 0.0162, + "step": 65850 + }, + { + "epoch": 3.11, + "learning_rate": 0.00017067067067067068, + "loss": 0.0132, + "step": 65900 + }, + { + "epoch": 3.11, + "learning_rate": 0.0001704204204204204, + "loss": 0.015, + "step": 65950 + }, + { + "epoch": 3.11, + "learning_rate": 0.00017017017017017017, + "loss": 0.0146, + "step": 66000 + }, + { + "epoch": 3.11, + "eval_mdu_accuracy": 0.9454277286135693, + "eval_mdu_ar_cxsmi_equality": 0.704, + "eval_mdu_ar_inchi_equality": 0.816, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.839, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.68, + "eval_mdu_ar_r": 0.916, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.708, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.979, + "eval_mdu_ar_string_equality": 0.744, + "eval_mdu_ar_string_equality_opt": 0.736, + "eval_mdu_ar_tanimoto": 0.963, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.010900058783590794, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.408, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.695, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.669, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.204, + "eval_mdu_lum_test_ar_stable_precision": 0.661, + "eval_mdu_lum_test_ar_stable_recall": 0.601, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.702, + "eval_mdu_lum_test_ar_valid": 0.942, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 994.167, + "eval_mdu_samples_per_second": 23.695, + "eval_mdu_steps_per_second": 4.74, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.351, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.7, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.351, + "eval_mdu_uspto_markush_ar_r": 0.742, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.177, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.758, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 66000 + }, + { + "epoch": 3.12, + "learning_rate": 0.00016991991991991993, + "loss": 0.0162, + "step": 66050 + }, + { + "epoch": 3.12, + "learning_rate": 0.00016966966966966968, + "loss": 0.0115, + "step": 66100 + }, + { + "epoch": 3.12, + "learning_rate": 0.00016941941941941944, + "loss": 0.0131, + "step": 66150 + }, + { + "epoch": 3.12, + "learning_rate": 0.00016916916916916917, + "loss": 0.0154, + "step": 66200 + }, + { + "epoch": 3.12, + "learning_rate": 0.00016891891891891893, + "loss": 0.0155, + "step": 66250 + }, + { + "epoch": 3.13, + "learning_rate": 0.00016866866866866869, + "loss": 0.012, + "step": 66300 + }, + { + "epoch": 3.13, + "learning_rate": 0.00016841841841841842, + "loss": 0.0129, + "step": 66350 + }, + { + "epoch": 3.13, + "learning_rate": 0.00016816816816816817, + "loss": 0.0125, + "step": 66400 + }, + { + "epoch": 3.13, + "learning_rate": 0.0001679179179179179, + "loss": 0.0119, + "step": 66450 + }, + { + "epoch": 3.14, + "learning_rate": 0.00016766766766766766, + "loss": 0.0154, + "step": 66500 + }, + { + "epoch": 3.14, + "learning_rate": 0.00016741741741741742, + "loss": 0.0154, + "step": 66550 + }, + { + "epoch": 3.14, + "learning_rate": 0.00016716716716716717, + "loss": 0.0128, + "step": 66600 + }, + { + "epoch": 3.14, + "learning_rate": 0.00016691691691691693, + "loss": 0.0132, + "step": 66650 + }, + { + "epoch": 3.15, + "learning_rate": 0.00016666666666666666, + "loss": 0.014, + "step": 66700 + }, + { + "epoch": 3.15, + "learning_rate": 0.00016641641641641642, + "loss": 0.0139, + "step": 66750 + }, + { + "epoch": 3.15, + "learning_rate": 0.00016616616616616618, + "loss": 0.0141, + "step": 66800 + }, + { + "epoch": 3.15, + "learning_rate": 0.00016591591591591593, + "loss": 0.0122, + "step": 66850 + }, + { + "epoch": 3.16, + "learning_rate": 0.0001656656656656657, + "loss": 0.0147, + "step": 66900 + }, + { + "epoch": 3.16, + "learning_rate": 0.00016541541541541542, + "loss": 0.0129, + "step": 66950 + }, + { + "epoch": 3.16, + "learning_rate": 0.00016516516516516518, + "loss": 0.013, + "step": 67000 + }, + { + "epoch": 3.16, + "learning_rate": 0.00016491491491491493, + "loss": 0.0119, + "step": 67050 + }, + { + "epoch": 3.16, + "learning_rate": 0.00016466466466466466, + "loss": 0.0142, + "step": 67100 + }, + { + "epoch": 3.17, + "learning_rate": 0.00016441441441441442, + "loss": 0.0136, + "step": 67150 + }, + { + "epoch": 3.17, + "learning_rate": 0.00016416416416416415, + "loss": 0.0135, + "step": 67200 + }, + { + "epoch": 3.17, + "learning_rate": 0.0001639139139139139, + "loss": 0.0109, + "step": 67250 + }, + { + "epoch": 3.17, + "learning_rate": 0.00016366366366366367, + "loss": 0.0129, + "step": 67300 + }, + { + "epoch": 3.18, + "learning_rate": 0.00016341341341341342, + "loss": 0.0125, + "step": 67350 + }, + { + "epoch": 3.18, + "learning_rate": 0.00016316316316316315, + "loss": 0.0146, + "step": 67400 + }, + { + "epoch": 3.18, + "learning_rate": 0.0001629129129129129, + "loss": 0.0126, + "step": 67450 + }, + { + "epoch": 3.18, + "learning_rate": 0.00016266266266266267, + "loss": 0.0143, + "step": 67500 + }, + { + "epoch": 3.18, + "eval_mdu_accuracy": 0.9408185840707964, + "eval_mdu_ar_cxsmi_equality": 0.728, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.848, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.928, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.693, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.99, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.744, + "eval_mdu_ar_string_equality_opt": 0.744, + "eval_mdu_ar_tanimoto": 0.972, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.009859107434749603, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.282, + "eval_mdu_lum_test_ar_inchi_equality": 0.427, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.713, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.668, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.135, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.252, + "eval_mdu_lum_test_ar_stable_precision": 0.654, + "eval_mdu_lum_test_ar_stable_recall": 0.603, + "eval_mdu_lum_test_ar_string_equality": 0.058, + "eval_mdu_lum_test_ar_string_equality_opt": 0.058, + "eval_mdu_lum_test_ar_tanimoto": 0.674, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1004.6434, + "eval_mdu_samples_per_second": 23.448, + "eval_mdu_steps_per_second": 4.69, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.311, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.717, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.311, + "eval_mdu_uspto_markush_ar_r": 0.762, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.215, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.769, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 67500 + }, + { + "epoch": 3.19, + "learning_rate": 0.00016241241241241242, + "loss": 0.0157, + "step": 67550 + }, + { + "epoch": 3.19, + "learning_rate": 0.00016216216216216218, + "loss": 0.0108, + "step": 67600 + }, + { + "epoch": 3.19, + "learning_rate": 0.0001619119119119119, + "loss": 0.0124, + "step": 67650 + }, + { + "epoch": 3.19, + "learning_rate": 0.00016166166166166167, + "loss": 0.0149, + "step": 67700 + }, + { + "epoch": 3.2, + "learning_rate": 0.00016141141141141143, + "loss": 0.0146, + "step": 67750 + }, + { + "epoch": 3.2, + "learning_rate": 0.00016116116116116116, + "loss": 0.0127, + "step": 67800 + }, + { + "epoch": 3.2, + "learning_rate": 0.0001609109109109109, + "loss": 0.0127, + "step": 67850 + }, + { + "epoch": 3.2, + "learning_rate": 0.00016066066066066064, + "loss": 0.0121, + "step": 67900 + }, + { + "epoch": 3.2, + "learning_rate": 0.0001604104104104104, + "loss": 0.0131, + "step": 67950 + }, + { + "epoch": 3.21, + "learning_rate": 0.00016016016016016016, + "loss": 0.0125, + "step": 68000 + }, + { + "epoch": 3.21, + "learning_rate": 0.00015990990990990991, + "loss": 0.0123, + "step": 68050 + }, + { + "epoch": 3.21, + "learning_rate": 0.00015965965965965967, + "loss": 0.0122, + "step": 68100 + }, + { + "epoch": 3.21, + "learning_rate": 0.0001594094094094094, + "loss": 0.0115, + "step": 68150 + }, + { + "epoch": 3.22, + "learning_rate": 0.00015915915915915916, + "loss": 0.0131, + "step": 68200 + }, + { + "epoch": 3.22, + "learning_rate": 0.00015890890890890892, + "loss": 0.0114, + "step": 68250 + }, + { + "epoch": 3.22, + "learning_rate": 0.00015865865865865867, + "loss": 0.0126, + "step": 68300 + }, + { + "epoch": 3.22, + "learning_rate": 0.00015840840840840843, + "loss": 0.0142, + "step": 68350 + }, + { + "epoch": 3.23, + "learning_rate": 0.00015815815815815816, + "loss": 0.0142, + "step": 68400 + }, + { + "epoch": 3.23, + "learning_rate": 0.00015790790790790792, + "loss": 0.0132, + "step": 68450 + }, + { + "epoch": 3.23, + "learning_rate": 0.00015765765765765767, + "loss": 0.012, + "step": 68500 + }, + { + "epoch": 3.23, + "learning_rate": 0.0001574074074074074, + "loss": 0.0137, + "step": 68550 + }, + { + "epoch": 3.24, + "learning_rate": 0.00015715715715715716, + "loss": 0.0149, + "step": 68600 + }, + { + "epoch": 3.24, + "learning_rate": 0.0001569069069069069, + "loss": 0.0132, + "step": 68650 + }, + { + "epoch": 3.24, + "learning_rate": 0.00015665665665665665, + "loss": 0.0144, + "step": 68700 + }, + { + "epoch": 3.24, + "learning_rate": 0.0001564064064064064, + "loss": 0.0139, + "step": 68750 + }, + { + "epoch": 3.25, + "learning_rate": 0.00015615615615615616, + "loss": 0.0117, + "step": 68800 + }, + { + "epoch": 3.25, + "learning_rate": 0.00015590590590590592, + "loss": 0.0145, + "step": 68850 + }, + { + "epoch": 3.25, + "learning_rate": 0.00015565565565565565, + "loss": 0.0135, + "step": 68900 + }, + { + "epoch": 3.25, + "learning_rate": 0.0001554054054054054, + "loss": 0.0129, + "step": 68950 + }, + { + "epoch": 3.25, + "learning_rate": 0.00015515515515515516, + "loss": 0.0108, + "step": 69000 + }, + { + "epoch": 3.25, + "eval_mdu_accuracy": 0.9465339233038348, + "eval_mdu_ar_cxsmi_equality": 0.728, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.83, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.712, + "eval_mdu_ar_r": 0.907, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.726, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.72, + "eval_mdu_ar_string_equality_opt": 0.72, + "eval_mdu_ar_tanimoto": 0.96, + "eval_mdu_ar_valid": 0.968, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.009472650475800037, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.34, + "eval_mdu_lum_test_ar_inchi_equality": 0.495, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.67, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.731, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.115, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.66, + "eval_mdu_lum_test_ar_stable_recall": 0.617, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.745, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1049.9186, + "eval_mdu_samples_per_second": 22.437, + "eval_mdu_steps_per_second": 4.488, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.297, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.693, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.297, + "eval_mdu_uspto_markush_ar_r": 0.739, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.269, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.787, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 69000 + }, + { + "epoch": 3.26, + "learning_rate": 0.00015490490490490492, + "loss": 0.0141, + "step": 69050 + }, + { + "epoch": 3.26, + "learning_rate": 0.00015465465465465468, + "loss": 0.0123, + "step": 69100 + }, + { + "epoch": 3.26, + "learning_rate": 0.0001544044044044044, + "loss": 0.0121, + "step": 69150 + }, + { + "epoch": 3.26, + "learning_rate": 0.00015415415415415416, + "loss": 0.015, + "step": 69200 + }, + { + "epoch": 3.27, + "learning_rate": 0.0001539039039039039, + "loss": 0.0134, + "step": 69250 + }, + { + "epoch": 3.27, + "learning_rate": 0.00015365365365365365, + "loss": 0.0122, + "step": 69300 + }, + { + "epoch": 3.27, + "learning_rate": 0.0001534034034034034, + "loss": 0.0134, + "step": 69350 + }, + { + "epoch": 3.27, + "learning_rate": 0.00015315315315315314, + "loss": 0.0121, + "step": 69400 + }, + { + "epoch": 3.28, + "learning_rate": 0.0001529029029029029, + "loss": 0.0122, + "step": 69450 + }, + { + "epoch": 3.28, + "learning_rate": 0.00015265265265265265, + "loss": 0.0147, + "step": 69500 + }, + { + "epoch": 3.28, + "learning_rate": 0.0001524024024024024, + "loss": 0.0151, + "step": 69550 + }, + { + "epoch": 3.28, + "learning_rate": 0.00015215215215215217, + "loss": 0.0134, + "step": 69600 + }, + { + "epoch": 3.29, + "learning_rate": 0.0001519019019019019, + "loss": 0.0137, + "step": 69650 + }, + { + "epoch": 3.29, + "learning_rate": 0.00015165165165165165, + "loss": 0.0118, + "step": 69700 + }, + { + "epoch": 3.29, + "learning_rate": 0.0001514014014014014, + "loss": 0.0136, + "step": 69750 + }, + { + "epoch": 3.29, + "learning_rate": 0.00015115115115115117, + "loss": 0.013, + "step": 69800 + }, + { + "epoch": 3.29, + "learning_rate": 0.00015090090090090093, + "loss": 0.0124, + "step": 69850 + }, + { + "epoch": 3.3, + "learning_rate": 0.00015065065065065066, + "loss": 0.0123, + "step": 69900 + }, + { + "epoch": 3.3, + "learning_rate": 0.0001504004004004004, + "loss": 0.0112, + "step": 69950 + }, + { + "epoch": 3.3, + "learning_rate": 0.00015015015015015014, + "loss": 0.0112, + "step": 70000 + }, + { + "epoch": 3.3, + "learning_rate": 0.0001498998998998999, + "loss": 0.0165, + "step": 70050 + }, + { + "epoch": 3.31, + "learning_rate": 0.00014964964964964966, + "loss": 0.0146, + "step": 70100 + }, + { + "epoch": 3.31, + "learning_rate": 0.0001493993993993994, + "loss": 0.0116, + "step": 70150 + }, + { + "epoch": 3.31, + "learning_rate": 0.00014914914914914914, + "loss": 0.0136, + "step": 70200 + }, + { + "epoch": 3.31, + "learning_rate": 0.0001488988988988989, + "loss": 0.0121, + "step": 70250 + }, + { + "epoch": 3.32, + "learning_rate": 0.00014864864864864866, + "loss": 0.013, + "step": 70300 + }, + { + "epoch": 3.32, + "learning_rate": 0.0001483983983983984, + "loss": 0.013, + "step": 70350 + }, + { + "epoch": 3.32, + "learning_rate": 0.00014814814814814815, + "loss": 0.0131, + "step": 70400 + }, + { + "epoch": 3.32, + "learning_rate": 0.0001478978978978979, + "loss": 0.0139, + "step": 70450 + }, + { + "epoch": 3.33, + "learning_rate": 0.00014764764764764766, + "loss": 0.0119, + "step": 70500 + }, + { + "epoch": 3.33, + "eval_mdu_accuracy": 0.9463495575221239, + "eval_mdu_ar_cxsmi_equality": 0.72, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.84, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.931, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.732, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.998, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.736, + "eval_mdu_ar_string_equality_opt": 0.744, + "eval_mdu_ar_tanimoto": 0.981, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.009394246153533459, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.33, + "eval_mdu_lum_test_ar_inchi_equality": 0.466, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.695, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.713, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.212, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.663, + "eval_mdu_lum_test_ar_stable_recall": 0.619, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.726, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1006.5367, + "eval_mdu_samples_per_second": 23.404, + "eval_mdu_steps_per_second": 4.681, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.324, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.541, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.73, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.324, + "eval_mdu_uspto_markush_ar_r": 0.771, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.22, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.758, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 70500 + }, + { + "epoch": 3.33, + "learning_rate": 0.00014739739739739742, + "loss": 0.0149, + "step": 70550 + }, + { + "epoch": 3.33, + "learning_rate": 0.00014714714714714715, + "loss": 0.0119, + "step": 70600 + }, + { + "epoch": 3.33, + "learning_rate": 0.0001468968968968969, + "loss": 0.0119, + "step": 70650 + }, + { + "epoch": 3.33, + "learning_rate": 0.00014664664664664663, + "loss": 0.0141, + "step": 70700 + }, + { + "epoch": 3.34, + "learning_rate": 0.0001463963963963964, + "loss": 0.0112, + "step": 70750 + }, + { + "epoch": 3.34, + "learning_rate": 0.00014614614614614615, + "loss": 0.0109, + "step": 70800 + }, + { + "epoch": 3.34, + "learning_rate": 0.00014589589589589588, + "loss": 0.0125, + "step": 70850 + }, + { + "epoch": 3.34, + "learning_rate": 0.00014564564564564564, + "loss": 0.0139, + "step": 70900 + }, + { + "epoch": 3.35, + "learning_rate": 0.0001453953953953954, + "loss": 0.0149, + "step": 70950 + }, + { + "epoch": 3.35, + "learning_rate": 0.00014514514514514515, + "loss": 0.0108, + "step": 71000 + }, + { + "epoch": 3.35, + "learning_rate": 0.0001448948948948949, + "loss": 0.0136, + "step": 71050 + }, + { + "epoch": 3.35, + "learning_rate": 0.00014464464464464464, + "loss": 0.0129, + "step": 71100 + }, + { + "epoch": 3.36, + "learning_rate": 0.0001443943943943944, + "loss": 0.0124, + "step": 71150 + }, + { + "epoch": 3.36, + "learning_rate": 0.00014414414414414415, + "loss": 0.0146, + "step": 71200 + }, + { + "epoch": 3.36, + "learning_rate": 0.0001438938938938939, + "loss": 0.0135, + "step": 71250 + }, + { + "epoch": 3.36, + "learning_rate": 0.00014364364364364367, + "loss": 0.0143, + "step": 71300 + }, + { + "epoch": 3.37, + "learning_rate": 0.0001433933933933934, + "loss": 0.0117, + "step": 71350 + }, + { + "epoch": 3.37, + "learning_rate": 0.00014314314314314315, + "loss": 0.0126, + "step": 71400 + }, + { + "epoch": 3.37, + "learning_rate": 0.00014289289289289288, + "loss": 0.0128, + "step": 71450 + }, + { + "epoch": 3.37, + "learning_rate": 0.00014264264264264264, + "loss": 0.0137, + "step": 71500 + }, + { + "epoch": 3.37, + "learning_rate": 0.0001423923923923924, + "loss": 0.0127, + "step": 71550 + }, + { + "epoch": 3.38, + "learning_rate": 0.00014214214214214213, + "loss": 0.0118, + "step": 71600 + }, + { + "epoch": 3.38, + "learning_rate": 0.00014189189189189188, + "loss": 0.0139, + "step": 71650 + }, + { + "epoch": 3.38, + "learning_rate": 0.00014164164164164164, + "loss": 0.0118, + "step": 71700 + }, + { + "epoch": 3.38, + "learning_rate": 0.0001413913913913914, + "loss": 0.014, + "step": 71750 + }, + { + "epoch": 3.39, + "learning_rate": 0.00014114114114114116, + "loss": 0.0133, + "step": 71800 + }, + { + "epoch": 3.39, + "learning_rate": 0.00014089089089089089, + "loss": 0.0123, + "step": 71850 + }, + { + "epoch": 3.39, + "learning_rate": 0.00014064064064064064, + "loss": 0.0131, + "step": 71900 + }, + { + "epoch": 3.39, + "learning_rate": 0.0001403903903903904, + "loss": 0.0123, + "step": 71950 + }, + { + "epoch": 3.4, + "learning_rate": 0.00014014014014014016, + "loss": 0.0134, + "step": 72000 + }, + { + "epoch": 3.4, + "eval_mdu_accuracy": 0.9456120943952803, + "eval_mdu_ar_cxsmi_equality": 0.736, + "eval_mdu_ar_inchi_equality": 0.84, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.882, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.712, + "eval_mdu_ar_r": 0.932, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.714, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.98, + "eval_mdu_ar_string_equality": 0.76, + "eval_mdu_ar_string_equality_opt": 0.768, + "eval_mdu_ar_tanimoto": 0.973, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.008868405595421791, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.35, + "eval_mdu_lum_test_ar_inchi_equality": 0.456, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.73, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.694, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.212, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.233, + "eval_mdu_lum_test_ar_stable_precision": 0.679, + "eval_mdu_lum_test_ar_stable_recall": 0.619, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.087, + "eval_mdu_lum_test_ar_tanimoto": 0.699, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 979.8894, + "eval_mdu_samples_per_second": 24.04, + "eval_mdu_steps_per_second": 4.809, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.284, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.5, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.677, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.284, + "eval_mdu_uspto_markush_ar_r": 0.732, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.21, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.737, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 72000 + }, + { + "epoch": 3.4, + "learning_rate": 0.00013988988988988991, + "loss": 0.0108, + "step": 72050 + }, + { + "epoch": 3.4, + "learning_rate": 0.00013963963963963964, + "loss": 0.012, + "step": 72100 + }, + { + "epoch": 3.4, + "learning_rate": 0.00013938938938938937, + "loss": 0.0113, + "step": 72150 + }, + { + "epoch": 3.41, + "learning_rate": 0.00013913913913913913, + "loss": 0.0126, + "step": 72200 + }, + { + "epoch": 3.41, + "learning_rate": 0.0001388888888888889, + "loss": 0.0131, + "step": 72250 + }, + { + "epoch": 3.41, + "learning_rate": 0.00013863863863863865, + "loss": 0.0117, + "step": 72300 + }, + { + "epoch": 3.41, + "learning_rate": 0.00013838838838838838, + "loss": 0.0127, + "step": 72350 + }, + { + "epoch": 3.41, + "learning_rate": 0.00013813813813813813, + "loss": 0.013, + "step": 72400 + }, + { + "epoch": 3.42, + "learning_rate": 0.0001378878878878879, + "loss": 0.0119, + "step": 72450 + }, + { + "epoch": 3.42, + "learning_rate": 0.00013763763763763765, + "loss": 0.0126, + "step": 72500 + }, + { + "epoch": 3.42, + "learning_rate": 0.0001373873873873874, + "loss": 0.0131, + "step": 72550 + }, + { + "epoch": 3.42, + "learning_rate": 0.00013713713713713713, + "loss": 0.0124, + "step": 72600 + }, + { + "epoch": 3.43, + "learning_rate": 0.0001368868868868869, + "loss": 0.014, + "step": 72650 + }, + { + "epoch": 3.43, + "learning_rate": 0.00013663663663663665, + "loss": 0.0137, + "step": 72700 + }, + { + "epoch": 3.43, + "learning_rate": 0.0001363863863863864, + "loss": 0.0123, + "step": 72750 + }, + { + "epoch": 3.43, + "learning_rate": 0.00013613613613613616, + "loss": 0.0124, + "step": 72800 + }, + { + "epoch": 3.44, + "learning_rate": 0.00013588588588588587, + "loss": 0.0135, + "step": 72850 + }, + { + "epoch": 3.44, + "learning_rate": 0.00013563563563563562, + "loss": 0.0127, + "step": 72900 + }, + { + "epoch": 3.44, + "learning_rate": 0.00013538538538538538, + "loss": 0.012, + "step": 72950 + }, + { + "epoch": 3.44, + "learning_rate": 0.00013513513513513514, + "loss": 0.0136, + "step": 73000 + }, + { + "epoch": 3.45, + "learning_rate": 0.0001348848848848849, + "loss": 0.0128, + "step": 73050 + }, + { + "epoch": 3.45, + "learning_rate": 0.00013463463463463462, + "loss": 0.0165, + "step": 73100 + }, + { + "epoch": 3.45, + "learning_rate": 0.00013438438438438438, + "loss": 0.0118, + "step": 73150 + }, + { + "epoch": 3.45, + "learning_rate": 0.00013413413413413414, + "loss": 0.0112, + "step": 73200 + }, + { + "epoch": 3.45, + "learning_rate": 0.0001338838838838839, + "loss": 0.0124, + "step": 73250 + }, + { + "epoch": 3.46, + "learning_rate": 0.00013363363363363365, + "loss": 0.0119, + "step": 73300 + }, + { + "epoch": 3.46, + "learning_rate": 0.00013338338338338338, + "loss": 0.0132, + "step": 73350 + }, + { + "epoch": 3.46, + "learning_rate": 0.00013313313313313314, + "loss": 0.0137, + "step": 73400 + }, + { + "epoch": 3.46, + "learning_rate": 0.0001328828828828829, + "loss": 0.0124, + "step": 73450 + }, + { + "epoch": 3.47, + "learning_rate": 0.00013263263263263265, + "loss": 0.0113, + "step": 73500 + }, + { + "epoch": 3.47, + "eval_mdu_accuracy": 0.9446902654867256, + "eval_mdu_ar_cxsmi_equality": 0.728, + "eval_mdu_ar_inchi_equality": 0.824, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.879, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.935, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.69, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.952, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.736, + "eval_mdu_ar_string_equality_opt": 0.744, + "eval_mdu_ar_tanimoto": 0.977, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.008853458799421787, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.311, + "eval_mdu_lum_test_ar_inchi_equality": 0.456, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.73, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.71, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.135, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.659, + "eval_mdu_lum_test_ar_stable_recall": 0.614, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.724, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 988.4985, + "eval_mdu_samples_per_second": 23.831, + "eval_mdu_steps_per_second": 4.767, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.297, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.527, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.683, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.297, + "eval_mdu_uspto_markush_ar_r": 0.7, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.172, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.723, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 73500 + }, + { + "epoch": 3.47, + "learning_rate": 0.00013238238238238238, + "loss": 0.0114, + "step": 73550 + }, + { + "epoch": 3.47, + "learning_rate": 0.00013213213213213211, + "loss": 0.0105, + "step": 73600 + }, + { + "epoch": 3.47, + "learning_rate": 0.00013188188188188187, + "loss": 0.014, + "step": 73650 + }, + { + "epoch": 3.48, + "learning_rate": 0.00013163163163163163, + "loss": 0.0121, + "step": 73700 + }, + { + "epoch": 3.48, + "learning_rate": 0.00013138138138138139, + "loss": 0.0147, + "step": 73750 + }, + { + "epoch": 3.48, + "learning_rate": 0.00013113113113113112, + "loss": 0.0139, + "step": 73800 + }, + { + "epoch": 3.48, + "learning_rate": 0.00013088088088088087, + "loss": 0.0125, + "step": 73850 + }, + { + "epoch": 3.49, + "learning_rate": 0.00013063063063063063, + "loss": 0.0132, + "step": 73900 + }, + { + "epoch": 3.49, + "learning_rate": 0.0001303803803803804, + "loss": 0.0143, + "step": 73950 + }, + { + "epoch": 3.49, + "learning_rate": 0.00013013013013013014, + "loss": 0.0122, + "step": 74000 + }, + { + "epoch": 3.49, + "learning_rate": 0.00012987987987987987, + "loss": 0.01, + "step": 74050 + }, + { + "epoch": 3.5, + "learning_rate": 0.00012962962962962963, + "loss": 0.0134, + "step": 74100 + }, + { + "epoch": 3.5, + "learning_rate": 0.0001293793793793794, + "loss": 0.0121, + "step": 74150 + }, + { + "epoch": 3.5, + "learning_rate": 0.00012912912912912915, + "loss": 0.0152, + "step": 74200 + }, + { + "epoch": 3.5, + "learning_rate": 0.0001288788788788789, + "loss": 0.0129, + "step": 74250 + }, + { + "epoch": 3.5, + "learning_rate": 0.0001286286286286286, + "loss": 0.0112, + "step": 74300 + }, + { + "epoch": 3.51, + "learning_rate": 0.00012837837837837836, + "loss": 0.0131, + "step": 74350 + }, + { + "epoch": 3.51, + "learning_rate": 0.00012812812812812812, + "loss": 0.0116, + "step": 74400 + }, + { + "epoch": 3.51, + "learning_rate": 0.00012787787787787788, + "loss": 0.0133, + "step": 74450 + }, + { + "epoch": 3.51, + "learning_rate": 0.00012762762762762763, + "loss": 0.0116, + "step": 74500 + }, + { + "epoch": 3.52, + "learning_rate": 0.00012737737737737736, + "loss": 0.013, + "step": 74550 + }, + { + "epoch": 3.52, + "learning_rate": 0.00012712712712712712, + "loss": 0.0128, + "step": 74600 + }, + { + "epoch": 3.52, + "learning_rate": 0.00012687687687687688, + "loss": 0.0121, + "step": 74650 + }, + { + "epoch": 3.52, + "learning_rate": 0.00012662662662662664, + "loss": 0.0112, + "step": 74700 + }, + { + "epoch": 3.53, + "learning_rate": 0.0001263763763763764, + "loss": 0.0126, + "step": 74750 + }, + { + "epoch": 3.53, + "learning_rate": 0.00012612612612612612, + "loss": 0.0114, + "step": 74800 + }, + { + "epoch": 3.53, + "learning_rate": 0.00012587587587587588, + "loss": 0.01, + "step": 74850 + }, + { + "epoch": 3.53, + "learning_rate": 0.00012562562562562564, + "loss": 0.012, + "step": 74900 + }, + { + "epoch": 3.54, + "learning_rate": 0.0001253753753753754, + "loss": 0.0116, + "step": 74950 + }, + { + "epoch": 3.54, + "learning_rate": 0.00012512512512512515, + "loss": 0.0119, + "step": 75000 + }, + { + "epoch": 3.54, + "eval_mdu_accuracy": 0.9434918879056047, + "eval_mdu_ar_cxsmi_equality": 0.736, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.837, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.931, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.744, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.989, + "eval_mdu_ar_stable_recall": 0.979, + "eval_mdu_ar_string_equality": 0.744, + "eval_mdu_ar_string_equality_opt": 0.752, + "eval_mdu_ar_tanimoto": 0.98, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.008703915402293205, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.311, + "eval_mdu_lum_test_ar_inchi_equality": 0.476, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.652, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.068, + "eval_mdu_lum_test_ar_r": 0.663, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.192, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.252, + "eval_mdu_lum_test_ar_stable_precision": 0.668, + "eval_mdu_lum_test_ar_stable_recall": 0.617, + "eval_mdu_lum_test_ar_string_equality": 0.068, + "eval_mdu_lum_test_ar_string_equality_opt": 0.068, + "eval_mdu_lum_test_ar_tanimoto": 0.701, + "eval_mdu_lum_test_ar_valid": 0.874, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1095.5931, + "eval_mdu_samples_per_second": 21.502, + "eval_mdu_steps_per_second": 4.301, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.324, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.707, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.324, + "eval_mdu_uspto_markush_ar_r": 0.715, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.199, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.75, + "eval_mdu_uspto_markush_ar_valid": 0.946, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 75000 + }, + { + "epoch": 3.54, + "learning_rate": 0.00012487487487487488, + "loss": 0.012, + "step": 75050 + }, + { + "epoch": 3.54, + "learning_rate": 0.0001246246246246246, + "loss": 0.0136, + "step": 75100 + }, + { + "epoch": 3.54, + "learning_rate": 0.00012437437437437437, + "loss": 0.0114, + "step": 75150 + }, + { + "epoch": 3.55, + "learning_rate": 0.00012412412412412413, + "loss": 0.0136, + "step": 75200 + }, + { + "epoch": 3.55, + "learning_rate": 0.00012387387387387388, + "loss": 0.0109, + "step": 75250 + }, + { + "epoch": 3.55, + "learning_rate": 0.00012362362362362364, + "loss": 0.0137, + "step": 75300 + }, + { + "epoch": 3.55, + "learning_rate": 0.00012337337337337337, + "loss": 0.0111, + "step": 75350 + }, + { + "epoch": 3.56, + "learning_rate": 0.00012312312312312313, + "loss": 0.0144, + "step": 75400 + }, + { + "epoch": 3.56, + "learning_rate": 0.00012287287287287288, + "loss": 0.0122, + "step": 75450 + }, + { + "epoch": 3.56, + "learning_rate": 0.00012262262262262261, + "loss": 0.0144, + "step": 75500 + }, + { + "epoch": 3.56, + "learning_rate": 0.00012237237237237237, + "loss": 0.0136, + "step": 75550 + }, + { + "epoch": 3.57, + "learning_rate": 0.00012212212212212213, + "loss": 0.0123, + "step": 75600 + }, + { + "epoch": 3.57, + "learning_rate": 0.00012187187187187187, + "loss": 0.0121, + "step": 75650 + }, + { + "epoch": 3.57, + "learning_rate": 0.00012162162162162163, + "loss": 0.0114, + "step": 75700 + }, + { + "epoch": 3.57, + "learning_rate": 0.00012137137137137137, + "loss": 0.0117, + "step": 75750 + }, + { + "epoch": 3.58, + "learning_rate": 0.00012112112112112113, + "loss": 0.0129, + "step": 75800 + }, + { + "epoch": 3.58, + "learning_rate": 0.00012087087087087087, + "loss": 0.0116, + "step": 75850 + }, + { + "epoch": 3.58, + "learning_rate": 0.00012062062062062063, + "loss": 0.0105, + "step": 75900 + }, + { + "epoch": 3.58, + "learning_rate": 0.00012037037037037036, + "loss": 0.0134, + "step": 75950 + }, + { + "epoch": 3.58, + "learning_rate": 0.00012012012012012012, + "loss": 0.0104, + "step": 76000 + }, + { + "epoch": 3.59, + "learning_rate": 0.00011986986986986987, + "loss": 0.0126, + "step": 76050 + }, + { + "epoch": 3.59, + "learning_rate": 0.00011961961961961962, + "loss": 0.0138, + "step": 76100 + }, + { + "epoch": 3.59, + "learning_rate": 0.00011936936936936938, + "loss": 0.0109, + "step": 76150 + }, + { + "epoch": 3.59, + "learning_rate": 0.00011911911911911912, + "loss": 0.0112, + "step": 76200 + }, + { + "epoch": 3.6, + "learning_rate": 0.00011886886886886888, + "loss": 0.0115, + "step": 76250 + }, + { + "epoch": 3.6, + "learning_rate": 0.00011861861861861862, + "loss": 0.0107, + "step": 76300 + }, + { + "epoch": 3.6, + "learning_rate": 0.00011836836836836836, + "loss": 0.0118, + "step": 76350 + }, + { + "epoch": 3.6, + "learning_rate": 0.00011811811811811812, + "loss": 0.0111, + "step": 76400 + }, + { + "epoch": 3.61, + "learning_rate": 0.00011786786786786786, + "loss": 0.0144, + "step": 76450 + }, + { + "epoch": 3.61, + "learning_rate": 0.00011761761761761762, + "loss": 0.0109, + "step": 76500 + }, + { + "epoch": 3.61, + "eval_mdu_accuracy": 0.9447824483775811, + "eval_mdu_ar_cxsmi_equality": 0.736, + "eval_mdu_ar_inchi_equality": 0.848, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.839, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.712, + "eval_mdu_ar_r": 0.931, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.756, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.998, + "eval_mdu_ar_stable_recall": 0.984, + "eval_mdu_ar_string_equality": 0.768, + "eval_mdu_ar_string_equality_opt": 0.776, + "eval_mdu_ar_tanimoto": 0.982, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.00846076849848032, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.311, + "eval_mdu_lum_test_ar_inchi_equality": 0.515, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.73, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.078, + "eval_mdu_lum_test_ar_r": 0.682, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.154, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.252, + "eval_mdu_lum_test_ar_stable_precision": 0.663, + "eval_mdu_lum_test_ar_stable_recall": 0.614, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.087, + "eval_mdu_lum_test_ar_tanimoto": 0.742, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1108.6355, + "eval_mdu_samples_per_second": 21.249, + "eval_mdu_steps_per_second": 4.25, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.324, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.657, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.324, + "eval_mdu_uspto_markush_ar_r": 0.689, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.194, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.722, + "eval_mdu_uspto_markush_ar_valid": 0.919, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 76500 + }, + { + "epoch": 3.61, + "learning_rate": 0.00011736736736736738, + "loss": 0.0101, + "step": 76550 + }, + { + "epoch": 3.61, + "learning_rate": 0.00011711711711711712, + "loss": 0.0109, + "step": 76600 + }, + { + "epoch": 3.62, + "learning_rate": 0.00011686686686686688, + "loss": 0.0129, + "step": 76650 + }, + { + "epoch": 3.62, + "learning_rate": 0.00011661661661661661, + "loss": 0.0122, + "step": 76700 + }, + { + "epoch": 3.62, + "learning_rate": 0.00011636636636636637, + "loss": 0.0105, + "step": 76750 + }, + { + "epoch": 3.62, + "learning_rate": 0.00011611611611611612, + "loss": 0.0126, + "step": 76800 + }, + { + "epoch": 3.62, + "learning_rate": 0.00011586586586586587, + "loss": 0.0127, + "step": 76850 + }, + { + "epoch": 3.63, + "learning_rate": 0.00011561561561561562, + "loss": 0.0129, + "step": 76900 + }, + { + "epoch": 3.63, + "learning_rate": 0.00011536536536536537, + "loss": 0.0118, + "step": 76950 + }, + { + "epoch": 3.63, + "learning_rate": 0.00011511511511511512, + "loss": 0.0121, + "step": 77000 + }, + { + "epoch": 3.63, + "learning_rate": 0.00011486486486486487, + "loss": 0.0133, + "step": 77050 + }, + { + "epoch": 3.64, + "learning_rate": 0.00011461461461461461, + "loss": 0.0134, + "step": 77100 + }, + { + "epoch": 3.64, + "learning_rate": 0.00011436436436436437, + "loss": 0.0098, + "step": 77150 + }, + { + "epoch": 3.64, + "learning_rate": 0.00011411411411411411, + "loss": 0.0113, + "step": 77200 + }, + { + "epoch": 3.64, + "learning_rate": 0.00011386386386386387, + "loss": 0.0124, + "step": 77250 + }, + { + "epoch": 3.65, + "learning_rate": 0.00011361361361361363, + "loss": 0.0133, + "step": 77300 + }, + { + "epoch": 3.65, + "learning_rate": 0.00011336336336336337, + "loss": 0.0106, + "step": 77350 + }, + { + "epoch": 3.65, + "learning_rate": 0.00011311311311311311, + "loss": 0.012, + "step": 77400 + }, + { + "epoch": 3.65, + "learning_rate": 0.00011286286286286286, + "loss": 0.0094, + "step": 77450 + }, + { + "epoch": 3.66, + "learning_rate": 0.00011261261261261261, + "loss": 0.013, + "step": 77500 + }, + { + "epoch": 3.66, + "learning_rate": 0.00011236236236236236, + "loss": 0.0117, + "step": 77550 + }, + { + "epoch": 3.66, + "learning_rate": 0.00011211211211211212, + "loss": 0.0094, + "step": 77600 + }, + { + "epoch": 3.66, + "learning_rate": 0.00011186186186186187, + "loss": 0.0123, + "step": 77650 + }, + { + "epoch": 3.66, + "learning_rate": 0.00011161161161161162, + "loss": 0.0129, + "step": 77700 + }, + { + "epoch": 3.67, + "learning_rate": 0.00011136136136136136, + "loss": 0.0129, + "step": 77750 + }, + { + "epoch": 3.67, + "learning_rate": 0.0001111111111111111, + "loss": 0.0112, + "step": 77800 + }, + { + "epoch": 3.67, + "learning_rate": 0.00011086086086086086, + "loss": 0.0114, + "step": 77850 + }, + { + "epoch": 3.67, + "learning_rate": 0.00011061061061061062, + "loss": 0.0105, + "step": 77900 + }, + { + "epoch": 3.68, + "learning_rate": 0.00011036036036036036, + "loss": 0.0125, + "step": 77950 + }, + { + "epoch": 3.68, + "learning_rate": 0.00011011011011011012, + "loss": 0.0107, + "step": 78000 + }, + { + "epoch": 3.68, + "eval_mdu_accuracy": 0.9450589970501475, + "eval_mdu_ar_cxsmi_equality": 0.744, + "eval_mdu_ar_inchi_equality": 0.84, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.853, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.72, + "eval_mdu_ar_r": 0.927, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.714, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.752, + "eval_mdu_ar_string_equality_opt": 0.76, + "eval_mdu_ar_tanimoto": 0.975, + "eval_mdu_ar_valid": 0.984, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.008640078827738762, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.34, + "eval_mdu_lum_test_ar_inchi_equality": 0.485, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.739, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.716, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.231, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.663, + "eval_mdu_lum_test_ar_stable_recall": 0.619, + "eval_mdu_lum_test_ar_string_equality": 0.078, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.755, + "eval_mdu_lum_test_ar_valid": 0.913, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1100.7121, + "eval_mdu_samples_per_second": 21.402, + "eval_mdu_steps_per_second": 4.281, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.338, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.554, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.747, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.338, + "eval_mdu_uspto_markush_ar_r": 0.709, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.194, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.737, + "eval_mdu_uspto_markush_ar_valid": 0.932, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 78000 + }, + { + "epoch": 3.68, + "learning_rate": 0.00010985985985985986, + "loss": 0.0135, + "step": 78050 + }, + { + "epoch": 3.68, + "learning_rate": 0.00010960960960960962, + "loss": 0.0131, + "step": 78100 + }, + { + "epoch": 3.69, + "learning_rate": 0.00010935935935935936, + "loss": 0.013, + "step": 78150 + }, + { + "epoch": 3.69, + "learning_rate": 0.0001091091091091091, + "loss": 0.0123, + "step": 78200 + }, + { + "epoch": 3.69, + "learning_rate": 0.00010885885885885886, + "loss": 0.0135, + "step": 78250 + }, + { + "epoch": 3.69, + "learning_rate": 0.0001086086086086086, + "loss": 0.0116, + "step": 78300 + }, + { + "epoch": 3.7, + "learning_rate": 0.00010835835835835836, + "loss": 0.0116, + "step": 78350 + }, + { + "epoch": 3.7, + "learning_rate": 0.00010810810810810812, + "loss": 0.0127, + "step": 78400 + }, + { + "epoch": 3.7, + "learning_rate": 0.00010785785785785786, + "loss": 0.0107, + "step": 78450 + }, + { + "epoch": 3.7, + "learning_rate": 0.00010760760760760761, + "loss": 0.012, + "step": 78500 + }, + { + "epoch": 3.7, + "learning_rate": 0.00010735735735735735, + "loss": 0.0128, + "step": 78550 + }, + { + "epoch": 3.71, + "learning_rate": 0.00010710710710710711, + "loss": 0.0114, + "step": 78600 + }, + { + "epoch": 3.71, + "learning_rate": 0.00010685685685685687, + "loss": 0.0125, + "step": 78650 + }, + { + "epoch": 3.71, + "learning_rate": 0.00010660660660660661, + "loss": 0.0103, + "step": 78700 + }, + { + "epoch": 3.71, + "learning_rate": 0.00010635635635635637, + "loss": 0.0121, + "step": 78750 + }, + { + "epoch": 3.72, + "learning_rate": 0.00010610610610610611, + "loss": 0.0103, + "step": 78800 + }, + { + "epoch": 3.72, + "learning_rate": 0.00010585585585585585, + "loss": 0.0128, + "step": 78850 + }, + { + "epoch": 3.72, + "learning_rate": 0.00010560560560560561, + "loss": 0.0121, + "step": 78900 + }, + { + "epoch": 3.72, + "learning_rate": 0.00010535535535535535, + "loss": 0.0092, + "step": 78950 + }, + { + "epoch": 3.73, + "learning_rate": 0.00010510510510510511, + "loss": 0.0105, + "step": 79000 + }, + { + "epoch": 3.73, + "learning_rate": 0.00010485485485485485, + "loss": 0.0095, + "step": 79050 + }, + { + "epoch": 3.73, + "learning_rate": 0.00010460460460460461, + "loss": 0.0135, + "step": 79100 + }, + { + "epoch": 3.73, + "learning_rate": 0.00010435435435435436, + "loss": 0.0114, + "step": 79150 + }, + { + "epoch": 3.74, + "learning_rate": 0.0001041041041041041, + "loss": 0.0105, + "step": 79200 + }, + { + "epoch": 3.74, + "learning_rate": 0.00010385385385385386, + "loss": 0.0114, + "step": 79250 + }, + { + "epoch": 3.74, + "learning_rate": 0.0001036036036036036, + "loss": 0.012, + "step": 79300 + }, + { + "epoch": 3.74, + "learning_rate": 0.00010335335335335336, + "loss": 0.0105, + "step": 79350 + }, + { + "epoch": 3.75, + "learning_rate": 0.0001031031031031031, + "loss": 0.0114, + "step": 79400 + }, + { + "epoch": 3.75, + "learning_rate": 0.00010285285285285286, + "loss": 0.0111, + "step": 79450 + }, + { + "epoch": 3.75, + "learning_rate": 0.00010260260260260261, + "loss": 0.0099, + "step": 79500 + }, + { + "epoch": 3.75, + "eval_mdu_accuracy": 0.9438606194690266, + "eval_mdu_ar_cxsmi_equality": 0.728, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.869, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.696, + "eval_mdu_ar_r": 0.929, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.771, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.944, + "eval_mdu_ar_stable_precision": 0.997, + "eval_mdu_ar_stable_recall": 0.982, + "eval_mdu_ar_string_equality": 0.768, + "eval_mdu_ar_string_equality_opt": 0.776, + "eval_mdu_ar_tanimoto": 0.978, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.008798236027359962, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.301, + "eval_mdu_lum_test_ar_inchi_equality": 0.466, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.721, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.058, + "eval_mdu_lum_test_ar_r": 0.728, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.224, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.243, + "eval_mdu_lum_test_ar_stable_precision": 0.642, + "eval_mdu_lum_test_ar_stable_recall": 0.599, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.087, + "eval_mdu_lum_test_ar_tanimoto": 0.731, + "eval_mdu_lum_test_ar_valid": 0.942, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1130.3893, + "eval_mdu_samples_per_second": 20.84, + "eval_mdu_steps_per_second": 4.168, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.27, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.514, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.663, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.27, + "eval_mdu_uspto_markush_ar_r": 0.656, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.161, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.72, + "eval_mdu_uspto_markush_ar_valid": 0.973, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 79500 + }, + { + "epoch": 3.75, + "learning_rate": 0.00010235235235235234, + "loss": 0.0119, + "step": 79550 + }, + { + "epoch": 3.75, + "learning_rate": 0.0001021021021021021, + "loss": 0.0132, + "step": 79600 + }, + { + "epoch": 3.76, + "learning_rate": 0.00010185185185185185, + "loss": 0.0114, + "step": 79650 + }, + { + "epoch": 3.76, + "learning_rate": 0.0001016016016016016, + "loss": 0.0107, + "step": 79700 + }, + { + "epoch": 3.76, + "learning_rate": 0.00010135135135135136, + "loss": 0.0123, + "step": 79750 + }, + { + "epoch": 3.76, + "learning_rate": 0.0001011011011011011, + "loss": 0.011, + "step": 79800 + }, + { + "epoch": 3.77, + "learning_rate": 0.00010085085085085086, + "loss": 0.0112, + "step": 79850 + }, + { + "epoch": 3.77, + "learning_rate": 0.0001006006006006006, + "loss": 0.0108, + "step": 79900 + }, + { + "epoch": 3.77, + "learning_rate": 0.00010035035035035035, + "loss": 0.0122, + "step": 79950 + }, + { + "epoch": 3.77, + "learning_rate": 0.0001001001001001001, + "loss": 0.0101, + "step": 80000 + }, + { + "epoch": 3.78, + "learning_rate": 9.984984984984985e-05, + "loss": 0.0105, + "step": 80050 + }, + { + "epoch": 3.78, + "learning_rate": 9.95995995995996e-05, + "loss": 0.0122, + "step": 80100 + }, + { + "epoch": 3.78, + "learning_rate": 9.934934934934935e-05, + "loss": 0.0112, + "step": 80150 + }, + { + "epoch": 3.78, + "learning_rate": 9.90990990990991e-05, + "loss": 0.0115, + "step": 80200 + }, + { + "epoch": 3.79, + "learning_rate": 9.884884884884886e-05, + "loss": 0.0112, + "step": 80250 + }, + { + "epoch": 3.79, + "learning_rate": 9.859859859859859e-05, + "loss": 0.01, + "step": 80300 + }, + { + "epoch": 3.79, + "learning_rate": 9.834834834834835e-05, + "loss": 0.0132, + "step": 80350 + }, + { + "epoch": 3.79, + "learning_rate": 9.80980980980981e-05, + "loss": 0.0125, + "step": 80400 + }, + { + "epoch": 3.79, + "learning_rate": 9.784784784784785e-05, + "loss": 0.0118, + "step": 80450 + }, + { + "epoch": 3.8, + "learning_rate": 9.75975975975976e-05, + "loss": 0.0115, + "step": 80500 + }, + { + "epoch": 3.8, + "learning_rate": 9.734734734734735e-05, + "loss": 0.0112, + "step": 80550 + }, + { + "epoch": 3.8, + "learning_rate": 9.709709709709711e-05, + "loss": 0.0133, + "step": 80600 + }, + { + "epoch": 3.8, + "learning_rate": 9.684684684684684e-05, + "loss": 0.0107, + "step": 80650 + }, + { + "epoch": 3.81, + "learning_rate": 9.65965965965966e-05, + "loss": 0.0113, + "step": 80700 + }, + { + "epoch": 3.81, + "learning_rate": 9.634634634634634e-05, + "loss": 0.0125, + "step": 80750 + }, + { + "epoch": 3.81, + "learning_rate": 9.60960960960961e-05, + "loss": 0.0108, + "step": 80800 + }, + { + "epoch": 3.81, + "learning_rate": 9.584584584584585e-05, + "loss": 0.0121, + "step": 80850 + }, + { + "epoch": 3.82, + "learning_rate": 9.55955955955956e-05, + "loss": 0.0117, + "step": 80900 + }, + { + "epoch": 3.82, + "learning_rate": 9.534534534534535e-05, + "loss": 0.0113, + "step": 80950 + }, + { + "epoch": 3.82, + "learning_rate": 9.509509509509508e-05, + "loss": 0.0129, + "step": 81000 + }, + { + "epoch": 3.82, + "eval_mdu_accuracy": 0.9456120943952803, + "eval_mdu_ar_cxsmi_equality": 0.736, + "eval_mdu_ar_inchi_equality": 0.832, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.903, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.704, + "eval_mdu_ar_r": 0.932, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.726, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.936, + "eval_mdu_ar_stable_precision": 0.988, + "eval_mdu_ar_stable_recall": 0.978, + "eval_mdu_ar_string_equality": 0.752, + "eval_mdu_ar_string_equality_opt": 0.76, + "eval_mdu_ar_tanimoto": 0.982, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.00837105605751276, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.34, + "eval_mdu_lum_test_ar_inchi_equality": 0.476, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.67, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.097, + "eval_mdu_lum_test_ar_r": 0.686, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.25, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.214, + "eval_mdu_lum_test_ar_stable_precision": 0.654, + "eval_mdu_lum_test_ar_stable_recall": 0.613, + "eval_mdu_lum_test_ar_string_equality": 0.087, + "eval_mdu_lum_test_ar_string_equality_opt": 0.078, + "eval_mdu_lum_test_ar_tanimoto": 0.713, + "eval_mdu_lum_test_ar_valid": 0.883, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1104.8001, + "eval_mdu_samples_per_second": 21.322, + "eval_mdu_steps_per_second": 4.265, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.338, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.568, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.697, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.338, + "eval_mdu_uspto_markush_ar_r": 0.726, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.237, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.014, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.014, + "eval_mdu_uspto_markush_ar_tanimoto": 0.784, + "eval_mdu_uspto_markush_ar_valid": 0.986, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 81000 + }, + { + "epoch": 3.82, + "learning_rate": 9.484484484484484e-05, + "loss": 0.0102, + "step": 81050 + }, + { + "epoch": 3.83, + "learning_rate": 9.45945945945946e-05, + "loss": 0.0112, + "step": 81100 + }, + { + "epoch": 3.83, + "learning_rate": 9.434434434434434e-05, + "loss": 0.0111, + "step": 81150 + }, + { + "epoch": 3.83, + "learning_rate": 9.40940940940941e-05, + "loss": 0.0132, + "step": 81200 + }, + { + "epoch": 3.83, + "learning_rate": 9.384384384384384e-05, + "loss": 0.0091, + "step": 81250 + }, + { + "epoch": 3.83, + "learning_rate": 9.35935935935936e-05, + "loss": 0.012, + "step": 81300 + }, + { + "epoch": 3.84, + "learning_rate": 9.334334334334336e-05, + "loss": 0.0111, + "step": 81350 + }, + { + "epoch": 3.84, + "learning_rate": 9.309309309309309e-05, + "loss": 0.0133, + "step": 81400 + }, + { + "epoch": 3.84, + "learning_rate": 9.284284284284284e-05, + "loss": 0.0109, + "step": 81450 + }, + { + "epoch": 3.84, + "learning_rate": 9.259259259259259e-05, + "loss": 0.0104, + "step": 81500 + }, + { + "epoch": 3.85, + "learning_rate": 9.234234234234235e-05, + "loss": 0.0122, + "step": 81550 + }, + { + "epoch": 3.85, + "learning_rate": 9.20920920920921e-05, + "loss": 0.0112, + "step": 81600 + }, + { + "epoch": 3.85, + "learning_rate": 9.184184184184185e-05, + "loss": 0.0103, + "step": 81650 + }, + { + "epoch": 3.85, + "learning_rate": 9.15915915915916e-05, + "loss": 0.0088, + "step": 81700 + }, + { + "epoch": 3.86, + "learning_rate": 9.134134134134133e-05, + "loss": 0.0094, + "step": 81750 + }, + { + "epoch": 3.86, + "learning_rate": 9.109109109109109e-05, + "loss": 0.0123, + "step": 81800 + }, + { + "epoch": 3.86, + "learning_rate": 9.084084084084085e-05, + "loss": 0.0088, + "step": 81850 + }, + { + "epoch": 3.86, + "learning_rate": 9.059059059059059e-05, + "loss": 0.0106, + "step": 81900 + }, + { + "epoch": 3.87, + "learning_rate": 9.034034034034035e-05, + "loss": 0.0104, + "step": 81950 + }, + { + "epoch": 3.87, + "learning_rate": 9.009009009009009e-05, + "loss": 0.011, + "step": 82000 + }, + { + "epoch": 3.87, + "learning_rate": 8.983983983983985e-05, + "loss": 0.0109, + "step": 82050 + }, + { + "epoch": 3.87, + "learning_rate": 8.958958958958958e-05, + "loss": 0.0109, + "step": 82100 + }, + { + "epoch": 3.87, + "learning_rate": 8.933933933933934e-05, + "loss": 0.009, + "step": 82150 + }, + { + "epoch": 3.88, + "learning_rate": 8.908908908908909e-05, + "loss": 0.0109, + "step": 82200 + }, + { + "epoch": 3.88, + "learning_rate": 8.883883883883884e-05, + "loss": 0.0101, + "step": 82250 + }, + { + "epoch": 3.88, + "learning_rate": 8.85885885885886e-05, + "loss": 0.0134, + "step": 82300 + }, + { + "epoch": 3.88, + "learning_rate": 8.833833833833834e-05, + "loss": 0.0121, + "step": 82350 + }, + { + "epoch": 3.89, + "learning_rate": 8.80880880880881e-05, + "loss": 0.0126, + "step": 82400 + }, + { + "epoch": 3.89, + "learning_rate": 8.783783783783784e-05, + "loss": 0.0086, + "step": 82450 + }, + { + "epoch": 3.89, + "learning_rate": 8.758758758758758e-05, + "loss": 0.0118, + "step": 82500 + }, + { + "epoch": 3.89, + "eval_mdu_accuracy": 0.9466261061946902, + "eval_mdu_ar_cxsmi_equality": 0.744, + "eval_mdu_ar_inchi_equality": 0.848, + "eval_mdu_ar_is_in_training": 0.0, + "eval_mdu_ar_m": 0.843, + "eval_mdu_ar_m_size": 47, + "eval_mdu_ar_markush_equality": 0.72, + "eval_mdu_ar_r": 0.94, + "eval_mdu_ar_r_size": 107, + "eval_mdu_ar_sg": 0.762, + "eval_mdu_ar_sg_size": 28, + "eval_mdu_ar_size": 125, + "eval_mdu_ar_stable_equality": 0.952, + "eval_mdu_ar_stable_precision": 0.991, + "eval_mdu_ar_stable_recall": 0.981, + "eval_mdu_ar_string_equality": 0.752, + "eval_mdu_ar_string_equality_opt": 0.76, + "eval_mdu_ar_tanimoto": 0.984, + "eval_mdu_ar_valid": 0.992, + "eval_mdu_invalid_gt": 0.0, + "eval_mdu_iou": 0, + "eval_mdu_loss": 0.00837741233408451, + "eval_mdu_lum_test_ar_cxsmi_equality": 0.379, + "eval_mdu_lum_test_ar_inchi_equality": 0.524, + "eval_mdu_lum_test_ar_is_in_training": 0.0, + "eval_mdu_lum_test_ar_m": 0.764, + "eval_mdu_lum_test_ar_m_size": 29, + "eval_mdu_lum_test_ar_markush_equality": 0.087, + "eval_mdu_lum_test_ar_r": 0.745, + "eval_mdu_lum_test_ar_r_size": 100, + "eval_mdu_lum_test_ar_sg": 0.308, + "eval_mdu_lum_test_ar_sg_size": 26, + "eval_mdu_lum_test_ar_size": 103, + "eval_mdu_lum_test_ar_stable_equality": 0.262, + "eval_mdu_lum_test_ar_stable_precision": 0.65, + "eval_mdu_lum_test_ar_stable_recall": 0.609, + "eval_mdu_lum_test_ar_string_equality": 0.117, + "eval_mdu_lum_test_ar_string_equality_opt": 0.117, + "eval_mdu_lum_test_ar_tanimoto": 0.759, + "eval_mdu_lum_test_ar_valid": 0.922, + "eval_mdu_lum_test_invalid_gt": 0.0, + "eval_mdu_mae": 0, + "eval_mdu_runtime": 1084.2219, + "eval_mdu_samples_per_second": 21.727, + "eval_mdu_steps_per_second": 4.346, + "eval_mdu_uspto_markush_ar_cxsmi_equality": 0.324, + "eval_mdu_uspto_markush_ar_inchi_equality": 0.527, + "eval_mdu_uspto_markush_ar_is_in_training": 0.0, + "eval_mdu_uspto_markush_ar_m": 0.668, + "eval_mdu_uspto_markush_ar_m_size": 50, + "eval_mdu_uspto_markush_ar_markush_equality": 0.324, + "eval_mdu_uspto_markush_ar_r": 0.685, + "eval_mdu_uspto_markush_ar_r_size": 67, + "eval_mdu_uspto_markush_ar_sg": 0.183, + "eval_mdu_uspto_markush_ar_sg_size": 31, + "eval_mdu_uspto_markush_ar_size": 74, + "eval_mdu_uspto_markush_ar_stable_equality": 1.0, + "eval_mdu_uspto_markush_ar_stable_precision": 1.0, + "eval_mdu_uspto_markush_ar_stable_recall": 1.0, + "eval_mdu_uspto_markush_ar_string_equality": 0.0, + "eval_mdu_uspto_markush_ar_string_equality_opt": 0.0, + "eval_mdu_uspto_markush_ar_tanimoto": 0.739, + "eval_mdu_uspto_markush_ar_valid": 0.959, + "eval_mdu_uspto_markush_invalid_gt": 0.0, + "step": 82500 + } + ], + "logging_steps": 50, + "max_steps": 100000, + "num_train_epochs": 5, + "save_steps": 1500, + "total_flos": 2.0136503986193203e+18, + "trial_name": null, + "trial_params": null +}