Daily Papers

3D molecule generation is crucial for drug discovery and material design. While prior efforts focus on 3D diffusion models for their benefits in modeling continuous 3D conformers, they overlook the advantages of 1D SELFIES-based Language Models (LMs), which can generate 100% valid molecules and leverage the billion-scale 1D molecule datasets. To combine these advantages for 3D molecule generation, we propose a foundation model -- NExT-Mol: 3D Diffusion Meets 1D Language Modeling for 3D Molecule Generation. NExT-Mol uses an extensively pretrained molecule LM for 1D molecule generation, and subsequently predicts the generated molecule's 3D conformers with a 3D diffusion model. We enhance NExT-Mol's performance by scaling up the LM's model size, refining the diffusion neural architecture, and applying 1D to 3D transfer learning. Notably, our 1D molecule LM significantly outperforms baselines in distributional similarity while ensuring validity, and our 3D diffusion model achieves leading performances in conformer prediction. Given these improvements in 1D and 3D modeling, NExT-Mol achieves a 26% relative improvement in 3D FCD for de novo 3D generation on GEOM-DRUGS, and a 13% average relative gain for conditional 3D generation on QM9-2014. Our codes and pretrained checkpoints are available at https://github.com/acharkq/NExT-Mol.

Media framing refers to the emphasis on specific aspects of perceived reality to shape how an issue is defined and understood. Its primary purpose is to shape public perceptions often in alignment with the authors' opinions and stances. However, the interaction between stance and media frame remains largely unexplored. In this work, we apply an interdisciplinary approach to conceptualize and computationally explore this interaction with internet memes on climate change. We curate CLIMATEMEMES, the first dataset of climate-change memes annotated with both stance and media frames, inspired by research in communication science. CLIMATEMEMES includes 1,184 memes sourced from 47 subreddits, enabling analysis of frame prominence over time and communities, and sheds light on the framing preferences of different stance holders. We propose two meme understanding tasks: stance detection and media frame detection. We evaluate LLaVA-NeXT and Molmo in various setups, and report the corresponding results on their LLM backbone. Human captions consistently enhance performance. Synthetic captions and human-corrected OCR also help occasionally. Our findings highlight that VLMs perform well on stance, but struggle on frames, where LLMs outperform VLMs. Finally, we analyze VLMs' limitations in handling nuanced frames and stance expressions on climate change internet memes.

In this work we present the experiments which lead to the creation of our BERT and ELECTRA based German language models, GBERT and GELECTRA. By varying the input training data, model size, and the presence of Whole Word Masking (WWM) we were able to attain SoTA performance across a set of document classification and named entity recognition (NER) tasks for both models of base and large size. We adopt an evaluation driven approach in training these models and our results indicate that both adding more data and utilizing WWM improve model performance. By benchmarking against existing German models, we show that these models are the best German models to date. Our trained models will be made publicly available to the research community.

Recent advances in large language models (LLMs) have led to models that tackle diverse molecular tasks, such as chemical reaction prediction and molecular property prediction. Large-scale molecular instruction-tuning datasets have enabled sequence-only (e.g., SMILES or SELFIES) generalist molecular LLMs, and researchers are now exploring multimodal approaches that incorporate molecular structural information for further gains. However, a genuinely multimodal, generalist LLM that covers a broad spectrum of molecular tasks has yet to be fully investigated. We observe that naive next token prediction training ignores graph-structural information, limiting an LLM's ability to exploit molecular graphs. To address this, we propose (i) Molecular structure Preference Optimization (MolPO), which facilitates graph usage by optimizing preferences between pairs of correct and perturbed molecular structures, and (ii) an advanced graph encoder with a tailored pre-training strategy to improve the effect of graph utilization by MolPO. Building on these contributions, we introduce Mol-LLM, the first multimodal generalist model that (a) handles a broad spectrum of molecular tasks among molecular LLMs, (b) explicitly leverages molecular-structure information, and (c) takes advantage of extensive instruction tuning. Mol-LLM attains state-of-the-art or comparable results across the most comprehensive molecular-LLM benchmark-even on out-of-distribution datasets for reaction and property prediction, where it surpasses prior generalist molecular LLMs by a large margin.

The challenge of replicating research results has posed a significant impediment to the field of molecular biology. The advent of modern intelligent systems has led to notable progress in various domains. Consequently, we embarked on an investigation of intelligent monitoring systems as a means of tackling the issue of the reproducibility crisis. Specifically, we first curate a comprehensive multimodal dataset, named ProBio, as an initial step towards this objective. This dataset comprises fine-grained hierarchical annotations intended for the purpose of studying activity understanding in BioLab. Next, we devise two challenging benchmarks, transparent solution tracking and multimodal action recognition, to emphasize the unique characteristics and difficulties associated with activity understanding in BioLab settings. Finally, we provide a thorough experimental evaluation of contemporary video understanding models and highlight their limitations in this specialized domain to identify potential avenues for future research. We hope ProBio with associated benchmarks may garner increased focus on modern AI techniques in the realm of molecular biology.

Machine learning (ML) models hold the promise of transforming atomic simulations by delivering quantum chemical accuracy at a fraction of the computational cost. Realization of this potential would enable high-throughout, high-accuracy molecular screening campaigns to explore vast regions of chemical space and facilitate ab initio simulations at sizes and time scales that were previously inaccessible. However, a fundamental challenge to creating ML models that perform well across molecular chemistry is the lack of comprehensive data for training. Despite substantial efforts in data generation, no large-scale molecular dataset exists that combines broad chemical diversity with a high level of accuracy. To address this gap, Meta FAIR introduces Open Molecules 2025 (OMol25), a large-scale dataset composed of more than 100 million density functional theory (DFT) calculations at the omegaB97M-V/def2-TZVPD level of theory, representing billions of CPU core-hours of compute. OMol25 uniquely blends elemental, chemical, and structural diversity including: 83 elements, a wide-range of intra- and intermolecular interactions, explicit solvation, variable charge/spin, conformers, and reactive structures. There are ~83M unique molecular systems in OMol25 covering small molecules, biomolecules, metal complexes, and electrolytes, including structures obtained from existing datasets. OMol25 also greatly expands on the size of systems typically included in DFT datasets, with systems of up to 350 atoms. In addition to the public release of the data, we provide baseline models and a comprehensive set of model evaluations to encourage community engagement in developing the next-generation ML models for molecular chemistry.

Autoregressive models (ARMs) have become the workhorse for sequence generation tasks, since many problems can be modeled as next-token prediction. While there appears to be a natural ordering for text (i.e., left-to-right), for many data types, such as graphs, the canonical ordering is less obvious. To address this problem, we introduce a variant of ARM that generates high-dimensional data using a probabilistic ordering that is sequentially inferred from data. This model incorporates a trainable probability distribution, referred to as an order-policy, that dynamically decides the autoregressive order in a state-dependent manner. To train the model, we introduce a variational lower bound on the exact log-likelihood, which we optimize with stochastic gradient estimation. We demonstrate experimentally that our method can learn meaningful autoregressive orderings in image and graph generation. On the challenging domain of molecular graph generation, we achieve state-of-the-art results on the QM9 and ZINC250k benchmarks, evaluated using the Fr\'{e}chet ChemNet Distance (FCD).

Discovering novel drug candidate molecules is one of the most fundamental and critical steps in drug development. Generative deep learning models, which create synthetic data given a probability distribution, have been developed with the purpose of picking completely new samples from a partially known space. Generative models offer high potential for designing de novo molecules; however, in order for them to be useful in real-life drug development pipelines, these models should be able to design target-specific molecules, which is the next step in this field. In this study, we propose DrugGEN, for the de novo design of drug candidate molecules that interact with selected target proteins. The proposed system represents compounds and protein structures as graphs and processes them via serially connected two generative adversarial networks comprising graph transformers. DrugGEN is trained using a large dataset of compounds from ChEMBL and target-specific bioactive molecules, to design effective and specific inhibitory molecules against the AKT1 protein, which has critical importance for developing treatments against various types of cancer. On fundamental benchmarks, DrugGEN models have either competitive or better performance against other methods. To assess the target-specific generation performance, we conducted further in silico analysis with molecular docking and deep learning-based bioactivity prediction. Results indicate that de novo molecules have high potential for interacting with the AKT1 protein structure in the level of its native ligand. DrugGEN can be used to design completely novel and effective target-specific drug candidate molecules for any druggable protein, given target features and a dataset of experimental bioactivities. Code base, datasets, results and trained models of DrugGEN are available at https://github.com/HUBioDataLab/DrugGEN

Financial organizations collect a huge amount of data about clients that typically has a temporal (sequential) structure and is collected from various sources (modalities). Due to privacy issues, there are no large-scale open-source multimodal datasets of event sequences, which significantly limits the research in this area. In this paper, we present the industrial-scale publicly available multimodal banking dataset, MBD, that contains more than 1.5M corporate clients with several modalities: 950M bank transactions, 1B geo position events, 5M embeddings of dialogues with technical support and monthly aggregated purchases of four bank's products. All entries are properly anonymized from real proprietary bank data. Using this dataset, we introduce a novel benchmark with two business tasks: campaigning (purchase prediction in the next month) and matching of clients. We provide numerical results that demonstrate the superiority of our multi-modal baselines over single-modal techniques for each task. As a result, the proposed dataset can open new perspectives and facilitate the future development of practically important large-scale multimodal algorithms for event sequences. HuggingFace Link: https://huggingface.co/datasets/ai-lab/MBD Github Link: https://github.com/Dzhambo/MBD

While LLMs can effectively help prototype single ML functionalities, many real-world applications involve complex tasks that cannot be easily handled via a single run of an LLM. Recent work has found that chaining multiple LLM runs together (with the output of one step being the input to the next) can help users accomplish these more complex tasks, and in a way that is perceived to be more transparent and controllable. However, it remains unknown what users need when authoring their own LLM chains -- a key step for lowering the barriers for non-AI-experts to prototype AI-infused applications. In this work, we explore the LLM chain authoring process. We conclude from pilot studies find that chaining requires careful scaffolding for transforming intermediate node outputs, as well as debugging the chain at multiple granularities; to help with these needs, we designed PromptChainer, an interactive interface for visually programming chains. Through case studies with four people, we show that PromptChainer supports building prototypes for a range of applications, and conclude with open questions on scaling chains to complex tasks, and supporting low-fi chain prototyping.

In this report, we present the latest model of the Gemini family, Gemini 1.5 Pro, a highly compute-efficient multimodal mixture-of-experts model capable of recalling and reasoning over fine-grained information from millions of tokens of context, including multiple long documents and hours of video and audio. Gemini 1.5 Pro achieves near-perfect recall on long-context retrieval tasks across modalities, improves the state-of-the-art in long-document QA, long-video QA and long-context ASR, and matches or surpasses Gemini 1.0 Ultra's state-of-the-art performance across a broad set of benchmarks. Studying the limits of Gemini 1.5 Pro's long-context ability, we find continued improvement in next-token prediction and near-perfect retrieval (>99%) up to at least 10M tokens, a generational leap over existing models such as Claude 2.1 (200k) and GPT-4 Turbo (128k). Finally, we highlight surprising new capabilities of large language models at the frontier; when given a grammar manual for Kalamang, a language with fewer than 200 speakers worldwide, the model learns to translate English to Kalamang at a similar level to a person who learned from the same content.