Daily Papers

Sequential recommendation (SR) systems have evolved significantly over the past decade, transitioning from traditional collaborative filtering to deep learning approaches and, more recently, to large language models (LLMs). While the adoption of LLMs has driven substantial advancements, these models inherently lack collaborative filtering information, relying primarily on textual content data neglecting other modalities and thus failing to achieve optimal recommendation performance. To address this limitation, we propose Molar, a Multimodal large language sequential recommendation framework that integrates multiple content modalities with ID information to capture collaborative signals effectively. Molar employs an MLLM to generate unified item representations from both textual and non-textual data, facilitating comprehensive multimodal modeling and enriching item embeddings. Additionally, it incorporates collaborative filtering signals through a post-alignment mechanism, which aligns user representations from content-based and ID-based models, ensuring precise personalization and robust performance. By seamlessly combining multimodal content with collaborative filtering insights, Molar captures both user interests and contextual semantics, leading to superior recommendation accuracy. Extensive experiments validate that Molar significantly outperforms traditional and LLM-based baselines, highlighting its strength in utilizing multimodal data and collaborative signals for sequential recommendation tasks. The source code is available at https://anonymous.4open.science/r/Molar-8B06/.

Root canal (RC) treatment is a highly delicate and technically complex procedure in clinical practice, heavily influenced by the clinicians' experience and subjective judgment. Deep learning has made significant advancements in the field of computer-aided diagnosis (CAD) because it can provide more objective and accurate diagnostic results. However, its application in RC treatment is still relatively rare, mainly due to the lack of public datasets in this field. To address this issue, in this paper, we established a First Molar Root Canal segmentation dataset called FMRC-2025. Additionally, to alleviate the workload of manual annotation for dentists and fully leverage the unlabeled data, we designed a Cross-Frequency Collaborative training semi-supervised learning (SSL) Network called CFC-Net. It consists of two components: (1) Cross-Frequency Collaborative Mean Teacher (CFC-MT), which introduces two specialized students (SS) and one comprehensive teacher (CT) for collaborative multi-frequency training. The CT and SS are trained on different frequency components while fully integrating multi-frequency knowledge through cross and full frequency consistency supervisions. (2) Uncertainty-guided Cross-Frequency Mix (UCF-Mix) mechanism enables the network to generate high-confidence pseudo-labels while learning to integrate multi-frequency information and maintaining the structural integrity of the targets. Extensive experiments on FMRC-2025 and three public dental datasets demonstrate that CFC-MT is effective for RC segmentation and can also exhibit strong generalizability on other dental segmentation tasks, outperforming state-of-the-art SSL medical image segmentation methods. Codes and dataset will be released.

Molecule discovery is a pivotal research field, impacting everything from the medicines we take to the materials we use. Recently, Large Language Models (LLMs) have been widely adopted in molecule understanding and generation, yet the alignments between molecules and their corresponding captions remain a significant challenge. Previous endeavours often treat the molecule as a general SMILES string or molecular graph, neglecting the fine-grained alignments between the molecular sub-structures and the descriptive textual phrases, which are crucial for accurate and explainable predictions. In this case, we introduce MolReFlect, a novel teacher-student framework designed to contextually perform the molecule-caption alignments in a fine-grained way. Our approach initially leverages a larger teacher LLM to label the detailed alignments by directly extracting critical phrases from molecule captions or SMILES strings and implying them to corresponding sub-structures or characteristics. To refine these alignments, we propose In-Context Selective Reflection, which retrieves previous extraction results as context examples for teacher LLM to reflect and lets a smaller student LLM select from in-context reflection and previous extraction results. Finally, we enhance the learning process of the student LLM through Chain-of-Thought In-Context Molecule Tuning, integrating the fine-grained alignments and the reasoning processes within the Chain-of-Thought format. Our experimental results demonstrate that MolReFlect enables LLMs like Mistral-7B to significantly outperform the previous baselines, achieving SOTA performance on the ChEBI-20 dataset. This advancement not only enhances the generative capabilities of LLMs in the molecule-caption translation task, but also contributes to a more explainable framework.

In recent decades, chemistry publications and patents have increased rapidly. A significant portion of key information is embedded in molecular structure figures, complicating large-scale literature searches and limiting the application of large language models in fields such as biology, chemistry, and pharmaceuticals. The automatic extraction of precise chemical structures is of critical importance. However, the presence of numerous Markush structures in real-world documents, along with variations in molecular image quality, drawing styles, and noise, significantly limits the performance of existing optical chemical structure recognition (OCSR) methods. We present MolParser, a novel end-to-end OCSR method that efficiently and accurately recognizes chemical structures from real-world documents, including difficult Markush structure. We use a extended SMILES encoding rule to annotate our training dataset. Under this rule, we build MolParser-7M, the largest annotated molecular image dataset to our knowledge. While utilizing a large amount of synthetic data, we employed active learning methods to incorporate substantial in-the-wild data, specifically samples cropped from real patents and scientific literature, into the training process. We trained an end-to-end molecular image captioning model, MolParser, using a curriculum learning approach. MolParser significantly outperforms classical and learning-based methods across most scenarios, with potential for broader downstream applications. The dataset is publicly available.

Machine learning models are increasingly being scaled in both sequence length and model dimension to reach longer contexts and better performance. However, existing architectures such as Transformers scale quadratically along both these axes. We ask: are there performant architectures that can scale sub-quadratically along sequence length and model dimension? We introduce Monarch Mixer (M2), a new architecture that uses the same sub-quadratic primitive along both sequence length and model dimension: Monarch matrices, a simple class of expressive structured matrices that captures many linear transforms, achieves high hardware efficiency on GPUs, and scales sub-quadratically. As a proof of concept, we explore the performance of M2 in three domains: non-causal BERT-style language modeling, ViT-style image classification, and causal GPT-style language modeling. For non-causal BERT-style modeling, M2 matches BERT-base and BERT-large in downstream GLUE quality with up to 27% fewer parameters, and achieves up to 9.1times higher throughput at sequence length 4K. On ImageNet, M2 outperforms ViT-b by 1% in accuracy, with only half the parameters. Causal GPT-style models introduce a technical challenge: enforcing causality via masking introduces a quadratic bottleneck. To alleviate this bottleneck, we develop a novel theoretical view of Monarch matrices based on multivariate polynomial evaluation and interpolation, which lets us parameterize M2 to be causal while remaining sub-quadratic. Using this parameterization, M2 matches GPT-style Transformers at 360M parameters in pretraining perplexity on The PILE--showing for the first time that it may be possible to match Transformer quality without attention or MLPs.

Large neural networks excel in many domains, but they are expensive to train and fine-tune. A popular approach to reduce their compute or memory requirements is to replace dense weight matrices with structured ones (e.g., sparse, low-rank, Fourier transform). These methods have not seen widespread adoption (1) in end-to-end training due to unfavorable efficiency--quality tradeoffs, and (2) in dense-to-sparse fine-tuning due to lack of tractable algorithms to approximate a given dense weight matrix. To address these issues, we propose a class of matrices (Monarch) that is hardware-efficient (they are parameterized as products of two block-diagonal matrices for better hardware utilization) and expressive (they can represent many commonly used transforms). Surprisingly, the problem of approximating a dense weight matrix with a Monarch matrix, though nonconvex, has an analytical optimal solution. These properties of Monarch matrices unlock new ways to train and fine-tune sparse and dense models. We empirically validate that Monarch can achieve favorable accuracy-efficiency tradeoffs in several end-to-end sparse training applications: speeding up ViT and GPT-2 training on ImageNet classification and Wikitext-103 language modeling by 2x with comparable model quality, and reducing the error on PDE solving and MRI reconstruction tasks by 40%. In sparse-to-dense training, with a simple technique called "reverse sparsification," Monarch matrices serve as a useful intermediate representation to speed up GPT-2 pretraining on OpenWebText by 2x without quality drop. The same technique brings 23% faster BERT pretraining than even the very optimized implementation from Nvidia that set the MLPerf 1.1 record. In dense-to-sparse fine-tuning, as a proof-of-concept, our Monarch approximation algorithm speeds up BERT fine-tuning on GLUE by 1.7x with comparable accuracy.

In motion generation, controllability as well as generation quality and speed is becoming more and more important. There are various motion editing tasks, such as in-betweening, upper body editing, and path-following, but existing methods perform motion editing with a data-space diffusion model, which is slow in inference compared to a latent diffusion model. In this paper, we propose MoLA, which provides fast and high-quality motion generation and also can deal with multiple editing tasks in a single framework. For high-quality and fast generation, we employ a variational autoencoder and latent diffusion model, and improve the performance with adversarial training. In addition, we apply a training-free guided generation framework to achieve various editing tasks with motion control inputs. We quantitatively show the effectiveness of adversarial learning in text-to-motion generation, and demonstrate the applicability of our editing framework to multiple editing tasks in the motion domain.

Generative models for structure-based drug design (SBDD) have shown promising results in recent years. Existing works mainly focus on how to generate molecules with higher binding affinity, ignoring the feasibility prerequisites for generated 3D poses and resulting in false positives. We conduct thorough studies on key factors of ill-conformational problems when applying autoregressive methods and diffusion to SBDD, including mode collapse and hybrid continuous-discrete space. In this paper, we introduce MolCRAFT, the first SBDD model that operates in the continuous parameter space, together with a novel noise reduced sampling strategy. Empirical results show that our model consistently achieves superior performance in binding affinity with more stable 3D structure, demonstrating our ability to accurately model interatomic interactions. To our best knowledge, MolCRAFT is the first to achieve reference-level Vina Scores (-6.59 kcal/mol) with comparable molecular size, outperforming other strong baselines by a wide margin (-0.84 kcal/mol). Code is available at https://github.com/AlgoMole/MolCRAFT.

The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the molecule structures. However, automatically parsing the exact chemical structure is a formidable challenge, due to the amount of detailed information, the diversity of drawing styles, and the need for training data. In this work, we introduce MolGrapher to recognize chemical structures visually. First, a deep keypoint detector detects the atoms. Second, we treat all candidate atoms and bonds as nodes and put them in a graph. This construct allows a natural graph representation of the molecule. Last, we classify atom and bond nodes in the graph with a Graph Neural Network. To address the lack of real training data, we propose a synthetic data generation pipeline producing diverse and realistic results. In addition, we introduce a large-scale benchmark of annotated real molecule images, USPTO-30K, to spur research on this critical topic. Extensive experiments on five datasets show that our approach significantly outperforms classical and learning-based methods in most settings. Code, models, and datasets are available.

Recent observations by JWST have revealed supersolar ^{14}N abundances in galaxies at very high redshift. On the other hand, these galaxies show subsolar metallicity. The observed N/O ratios are difficult to reproduce in the framework of chemical evolution models for the Milky Way. Our aim is to reproduce these high N/O ratios with chemical evolution models assuming different histories of star formation triggering galactic winds coupled with detailed nucleosynthesis prescriptions for ^{14}N, ^{12}C, ^{16}O and ^{56}Fe. We compute several models for small galaxies (10^{9} - 10^{10} M_{odot}) with high star formation efficiency and strong galactic winds. These winds are assumed to be differential, carrying out mainly the products of the explosion of core-collapse supernovae. We find that only models with high star formation rates, normal initial mass function, and differential galactic winds can reproduce the observed chemical abundances. We also find that with the same assumptions about star formation and galactic winds, but with a very rapid formation resulting from fast gas infall, we can also reproduce the estimated ages of these objects. We find no necessity to invoke peculiar nucleosynthesis from Population III stars, very massive stars and supermassive stars.

Recent large language models (LLMs) support long contexts ranging from 128K to 1M tokens. A popular method for evaluating these capabilities is the needle-in-a-haystack (NIAH) test, which involves retrieving a "needle" (relevant information) from a "haystack" (long irrelevant context). Extensions of this approach include increasing distractors, fact chaining, and in-context reasoning. However, in these benchmarks, models can exploit existing literal matches between the needle and haystack to simplify the task. To address this, we introduce NoLiMa, a benchmark extending NIAH with a carefully designed needle set, where questions and needles have minimal lexical overlap, requiring models to infer latent associations to locate the needle within the haystack. We evaluate 12 popular LLMs that claim to support contexts of at least 128K tokens. While they perform well in short contexts (<1K), performance degrades significantly as context length increases. At 32K, for instance, 10 models drop below 50% of their strong short-length baselines. Even GPT-4o, one of the top-performing exceptions, experiences a reduction from an almost-perfect baseline of 99.3% to 69.7%. Our analysis suggests these declines stem from the increased difficulty the attention mechanism faces in longer contexts when literal matches are absent, making it harder to retrieve relevant information.

Language models are often used as the backbone of modern dialogue systems. These models are pre-trained on large amounts of written fluent language. Repetition is typically penalised when evaluating language model generations. However, it is a key component of dialogue. Humans use local and partner specific repetitions; these are preferred by human users and lead to more successful communication in dialogue. In this study, we evaluate (a) whether language models produce human-like levels of repetition in dialogue, and (b) what are the processing mechanisms related to lexical re-use they use during comprehension. We believe that such joint analysis of model production and comprehension behaviour can inform the development of cognitively inspired dialogue generation systems.

An emerging solution for explaining Transformer-based models is to use vector-based analysis on how the representations are formed. However, providing a faithful vector-based explanation for a multi-layer model could be challenging in three aspects: (1) Incorporating all components into the analysis, (2) Aggregating the layer dynamics to determine the information flow and mixture throughout the entire model, and (3) Identifying the connection between the vector-based analysis and the model's predictions. In this paper, we present DecompX to tackle these challenges. DecompX is based on the construction of decomposed token representations and their successive propagation throughout the model without mixing them in between layers. Additionally, our proposal provides multiple advantages over existing solutions for its inclusion of all encoder components (especially nonlinear feed-forward networks) and the classification head. The former allows acquiring precise vectors while the latter transforms the decomposition into meaningful prediction-based values, eliminating the need for norm- or summation-based vector aggregation. According to the standard faithfulness evaluations, DecompX consistently outperforms existing gradient-based and vector-based approaches on various datasets. Our code is available at https://github.com/mohsenfayyaz/DecompX.

Large language models (LLMs) have significantly advanced the field of natural language processing (NLP) through their extensive parameters and comprehensive data utilization. However, existing LLMs lack a dedicated memory unit, limiting their ability to explicitly store and retrieve knowledge for various tasks. In this paper, we propose RET-LLM a novel framework that equips LLMs with a general write-read memory unit, allowing them to extract, store, and recall knowledge from the text as needed for task performance. Inspired by Davidsonian semantics theory, we extract and save knowledge in the form of triplets. The memory unit is designed to be scalable, aggregatable, updatable, and interpretable. Through qualitative evaluations, we demonstrate the superiority of our proposed framework over baseline approaches in question answering tasks. Moreover, our framework exhibits robust performance in handling temporal-based question answering tasks, showcasing its ability to effectively manage time-dependent information.

A persistent challenge in accessible computing is ensuring developers produce web UI code that supports assistive technologies. Despite numerous specialized accessibility tools, novice developers often remain unaware of them, leading to ~96% of web pages that contain accessibility violations. AI coding assistants, such as GitHub Copilot, could offer potential by generating accessibility-compliant code, but their impact remains uncertain. Our formative study with 16 developers without accessibility training revealed three key issues in AI-assisted coding: failure to prompt AI for accessibility, omitting crucial manual steps like replacing placeholder attributes, and the inability to verify compliance. To address these issues, we developed CodeA11y, a GitHub Copilot Extension, that suggests accessibility-compliant code and displays manual validation reminders. We evaluated it through a controlled study with another 20 novice developers. Our findings demonstrate its effectiveness in guiding novice developers by reinforcing accessibility practices throughout interactions, representing a significant step towards integrating accessibility into AI coding assistants.

We introduce Falcon2-11B, a foundation model trained on over five trillion tokens, and its multimodal counterpart, Falcon2-11B-vlm, which is a vision-to-text model. We report our findings during the training of the Falcon2-11B which follows a multi-stage approach where the early stages are distinguished by their context length and a final stage where we use a curated, high-quality dataset. Additionally, we report the effect of doubling the batch size mid-training and how training loss spikes are affected by the learning rate. The downstream performance of the foundation model is evaluated on established benchmarks, including multilingual and code datasets. The foundation model shows strong generalization across all the tasks which makes it suitable for downstream finetuning use cases. For the vision language model, we report the performance on several benchmarks and show that our model achieves a higher average score compared to open-source models of similar size. The model weights and code of both Falcon2-11B and Falcon2-11B-vlm are made available under a permissive license.

Many datasets have been developed to train and evaluate document-level relation extraction (RE) models. Most of these are constructed using real-world data. It has been shown that RE models trained on real-world data suffer from factual biases. To evaluate and address this issue, we present CovEReD, a counterfactual data generation approach for document-level relation extraction datasets using entity replacement. We first demonstrate that models trained on factual data exhibit inconsistent behavior: while they accurately extract triples from factual data, they fail to extract the same triples after counterfactual modification. This inconsistency suggests that models trained on factual data rely on spurious signals such as specific entities and external knowledge x2013 rather than on the input context x2013 to extract triples. We show that by generating document-level counterfactual data with CovEReD and training models on them, consistency is maintained with minimal impact on RE performance. We release our CovEReD pipeline as well as Re-DocRED-CF, a dataset of counterfactual RE documents, to assist in evaluating and addressing inconsistency in document-level RE.

While current large language models (LLMs) demonstrate some capabilities in knowledge-intensive tasks, they are limited by relying on their parameters as an implicit storage mechanism. As a result, they struggle with infrequent knowledge and temporal degradation. In addition, the uninterpretable nature of parametric memorization makes it challenging to understand and prevent hallucination. Parametric memory pools and model editing are only partial solutions. Retrieval Augmented Generation (RAG) x2013 though non-parametric x2013 has its own limitations: it lacks structure, complicates interpretability and makes it hard to effectively manage stored knowledge. In this paper, we introduce MemLLM, a novel method of enhancing LLMs by integrating a structured and explicit read-and-write memory module. MemLLM tackles the aforementioned challenges by enabling dynamic interaction with the memory and improving the LLM's capabilities in using stored knowledge. Our experiments indicate that MemLLM enhances the LLM's performance and interpretability, in language modeling in general and knowledge-intensive tasks in particular. We see MemLLM as an important step towards making LLMs more grounded and factual through memory augmentation.

There has been a growing interest in interpreting the underlying dynamics of Transformers. While self-attention patterns were initially deemed as the primary option, recent studies have shown that integrating other components can yield more accurate explanations. This paper introduces a novel token attribution analysis method that incorporates all the components in the encoder block and aggregates this throughout layers. Through extensive quantitative and qualitative experiments, we demonstrate that our method can produce faithful and meaningful global token attributions. Our experiments reveal that incorporating almost every encoder component results in increasingly more accurate analysis in both local (single layer) and global (the whole model) settings. Our global attribution analysis significantly outperforms previous methods on various tasks regarding correlation with gradient-based saliency scores. Our code is freely available at https://github.com/mohsenfayyaz/GlobEnc.