54 accepted papers
Recent vision-language models (VLMs) achieve remarkable reasoning through reinforcement learning (RL), which provides a feasible solution for realizing continuous self-evolving large vision-language models (LVLMs) in the era of experience. However, RL for VLMs requires abundant high-quality multimod
Unified Multimodal Models (UMMs) are redefining the landscape of artificial intelligence by coupling perception and generation across language, vision, and structured reasoning. Yet, despite their growing sophistication, a critical gap persists in evaluation: existing benchmarks largely measure disc
Mathematical geometric reasoning is essential for scientific discovery and educational development, requiring precise logic and rigorous formal verification. While recent advances in Multimodal Large Language Models (MLLMs) have improved reasoning tasks, existing models typically struggle with forma
Large Language Models (LLMs) have achieved impressive performance through Supervised Fine-tuning (SFT) on diverse instructional datasets. When training on multiple capabilities simultaneously, the mixture training dataset, governed by volumes of data from different domains, is a critical factor that…
Scientific Large Language Models (Sci-LLMs) have emerged as a promising frontier for accelerating biological discovery. However, these models face a fundamental challenge when processing raw biomolecular sequences: the tokenization dilemma. Whether treating sequences as a specialized language, riski…
Large Language Models (LLMs) show remarkable capabilities, yet their stochastic next-token prediction creates logical inconsistencies and reward hacking that formal symbolic systems avoid. To bridge this gap, we introduce a formal logic verification-guided framework that dynamically interleaves form…
Long-context models (LCMs) have demonstrated great potential in processing long sequences, facilitating many real-world applications. The success of LCMs can be attributed to their ability to locate implicit critical information within the context for further prediction. However, recent research rev…
Large-scale chemical reaction datasets are crucial for AI research in chemistry. However, existing chemical reaction data often exist as images within papers, making them not machine-readable and unusable for training machine learning models. In response to this challenge, we propose the RxnCaption
In this paper, we develop SE3Set, an SE(3) equivariant hypergraph neural network architecture tailored for advanced molecular representation learning. Hypergraphs are not merely an extension of traditional graphs; they are pivotal for modeling high-order relationships, a capability that conventional…
The integration of molecular and natural language representations has emerged as a focal point in molecular science, with recent advancements in Language Models (LMs) demonstrating significant potential for comprehensive modeling of both domains. However, existing approaches face notable limitations…
While data synthesis and distillation are promising strategies to enhance small language models, current approaches heavily rely on Large Language Models (LLMs), which suffer from high computational costs, environmental inefficiency, and potential biases inherited from monolithic architectures. In c…
In multi-agent reinforcement learning, centralized training with decentralized execution (CTDE) methods typically assumes that agents make decisions based on their local observations independently, which may not lead to a correlated joint policy with coordination. Coordination can be explicitly enco…
Large language models (LLMs) have demonstrated remarkable capabilities, especially the recent advancements in reasoning, such as o1 and o3, pushing the boundaries of AI. Despite these impressive achievements in mathematics and coding, the reasoning abilities of LLMs in domains requiring cryptographi…
Efficient data selection is crucial to accelerate the pretraining of language model (LMs). While various methods have been proposed to enhance data efficiency, limited research has addressed the inherent conflicts between these approaches to achieve optimal data selection for LM pretraining. To tack…
Graph Neural Networks (GNNs) have achieved outstanding performance across a wide range of graph-related tasks. However, their "black-box" nature poses significant challenges to their explainability, and existing methods often fail to effectively capture the intricate interaction patterns among nodes
Molecular docking that predicts the bound structures of small molecules (ligands) to their protein targets, plays a vital role in drug discovery. However, existing docking methods often face limitations: they either overlook crucial structural changes by assuming protein rigidity or suffer from low…
Refusal-Aware Instruction Tuning (RAIT) aims to enhance Large Language Models (LLMs) by improving their ability to refuse responses to questions beyond their knowledge, thereby reducing hallucinations and improving reliability. Effective RAIT must address two key challenges: firstly, effectively rej…
Personalized federated learning (PFL) achieves high performance by assuming clients only meet test data locally, which does not meet many generic federated learning (GFL) scenarios. In this work, we theoretically show that PMs can be used to enhance GFL with a new learning problem named Selective FL…
Large language models (LLMs) have demonstrated remarkable reasoning capability in solving mathematical problems. However, existing approaches primarily focus on improving the quality of correct training data, e.g., distilling high-quality correct solutions from advanced models, neglecting the value…
Large Language Models (LLMs) have shown impressive progress in mathematical reasoning. While data augmentation is promising to enhance mathematical problem-solving ability, current approaches are predominantly limited to instance-level modifications—such as rephrasing or generating syntactic variati…
Large Language Models (LLMs) have demonstrated promising capabilities in solving mathematical reasoning tasks, leveraging Chain-of-Thought (CoT) data as a vital component in guiding answer generation. Current paradigms typically generate CoT and answers directly for a given problem, diverging from h
Supervised Fine-Tuning (SFT) Large Language Models (LLM) fundamentally rely on high-quality training data. While data selection and data synthesis are two common strategies to improve data quality, existing approaches often face limitations in static dataset curation that fail to adapt to evolving m
We introduce OpenHuEval, the first benchmark for LLMs focusing on the Hungarian language and specifics. OpenHuEval is constructed from a vast collection of Hungarian-specific materials sourced from multiple origins. In the construction, we incorporated the latest design principles for evaluating LLM…
Reasoning capability is pivotal for Large Language Models (LLMs) to solve complex tasks, yet achieving reliable and scalable reasoning remains challenging. While Chain-of-Thought (CoT) prompting has become a mainstream approach, existing methods often suffer from uncontrolled generation, insufficien…
Critique Fine-Tuning (CFT) has recently emerged as a promising paradigm for unlocking the reasoning capabilities of large language models (LLMs). In this work, we introduce one-shot CFT, a highly compute-efficient approach that leverages critique data generated from a single math problem. Remarkably
A fundamental challenge in multi-agent reinforcement learning (MARL) is to learn the joint policy in an extremely large search space, which grows exponentially with the number of agents. Moreover, fully decentralized policy factorization significantly restricts the search space, which may lead to su…
Recent research trends in computational biology have increasingly focused on integrating text and bio-entity modeling, especially in the context of molecules and proteins. However, previous efforts like BioT5 faced challenges in generalizing across diverse tasks and lacked a nuanced understanding of…
In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Models (DEQs) for predicting Density Functional Theory (DFT) Hamiltonians. The DEQH model inherently captures the self-consi…
Protein Language Models traditionally depend on Multiple Sequence Alignments (MSA) to incorporate evolutionary knowledge. However, MSA-based approaches suffer from substantial computational overhead and generally underperform in generalizing to de novo proteins. This study reevaluates the role of MS…
Cyclic compounds that contain at least one ring play an important role in drug design. Despite the recent success of molecular modeling with graph neural networks (GNNs), few models explicitly take rings in compounds into consideration, consequently limiting the expressiveness of the models. In this…
Transformer-based autoregressive (AR) methods have achieved appealing performance for varied sequence-to-sequence generation tasks, e.g., neural machine translation, summarization, and code generation, but suffer from low inference efficiency. To speed up the inference stage, many non-autoregressive…
Recent advancements in biological research leverage the integration of molecules, proteins, and natural language to enhance drug discovery. However, current models exhibit several limitations, such as the generation of invalid molecular SMILES, underutilization of contextual information, and equal t…
De novo molecular generation is an essential task for science discovery. Recently, fragment-based deep generative models have attracted much research attention due to their flexibility in generating novel molecules based on existing molecule fragments. However, the motif vocabulary, i.e., the collec…
Despite the excellent performance of Pre-trained Language Models on many text generation tasks, they suffer from inefficient inference on computation and memory due to their large-scale parameters and the universal autoregressive decoding paradigm. In this work, we propose a novel fine-tuning method…
Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emergi…
Filler words like "um" or "uh" are common in spontaneous speech. It is desirable to automatically detect and remove them in recordings, as they affect the fluency, confidence, and professionalism of speech. Previous studies and our preliminary experiments reveal that the biggest challenge in filler…
By properly utilizing the learned environment model, model-based reinforcement learning methods can improve the sample efficiency for decision-making problems. Beyond using the learned environment model to train a policy, the success of MCTS-based methods shows that directly incorporating the learne…
Generative pre-trained Transformer (GPT) has demonstrates its great success in natural language processing and related techniques have been adapted into molecular modeling. Considering that text is the most important record for scientific discovery, in this paper, we propose MolXPT, a unified langua…
Retrosynthesis, which predicts the reactants of a given target molecule, is an essential task for drug discovery. In recent years, the machine learing based retrosynthesis methods have achieved promising results. In this work, we introduce RetroKNN, a local reaction template retrieval method to furt…
Recent research has revealed that neural language models at scale suffer from poor temporal generalization capability, i.e., language model pre-trained on static data from past years performs worse over time on emerging data. Existing methods mainly perform continual training to mitigate such a misa…
Transformer-based autoregressive and non-autoregressive models have played an essential role in sequence generation tasks. The autoregressive model can obtain excellent performance, while the non-autoregressive model brings fast decoding speed for inference. In this paper, we propose JANUS, a Joint…
Autoregressive sequence generation, a prevalent task in machine learning and natural language processing, generates every target token conditioned on both a source input and previously generated target tokens. Previous data augmentation methods, which have been shown to be effective for the task, ma…
Healthcare is becoming a more and more important research topic recently. With the growing data in the healthcare domain, it offers a great opportunity for deep learning to improve the quality of service and reduce costs. However, the complexity of electronic health records (EHR) data is a challenge…
With sequentially stacked self-attention, (optional) encoder-decoder attention, and feed-forward layers, Transformer achieves big success in natural language processing (NLP), and many variants have been proposed. Currently, almost all these models assume that the \emph{layer order} is fixed and kep…
Recent advances in the video question answering (i.e., VideoQA) task have achieved strong success by following the paradigm of fine-tuning each clip-text pair independently on the pretrained transformer-based model via supervised learning. Intuitively, multiple samples (i.e., clips) should be interd…
Recently the concept of teaching has been introduced into machine learning, in which a teacher model is used to guide the training of a student model (which will be used in real tasks) through data selection, loss function design, etc. Learning to reweight, which is a specific kind of teaching that…
Dropout is a powerful and widely used technique to regularize the training of deep neural networks. Though effective and performing well, the randomness introduced by dropout causes unnegligible inconsistency between training and inference. In this paper, we introduce a simple consistency training s…
Sequence learning has attracted much research attention from the machine learning community in recent years. In many applications, a sequence learning task is usually associated with multiple temporally correlated auxiliary tasks, which are different in terms of how much input information to use or…
Transformer architecture achieves great success in abundant natural language processing tasks. The over-parameterization of the Transformer model has motivated plenty of works to alleviate its overfitting for superior performances. With some explorations, we find simple techniques such as dropout, c…
One-stage detector basically formulates object detection as dense classification and localization (i.e., bounding box regression). The classification is usually optimized by Focal Loss and the box location is commonly learned under Dirac delta distribution. A recent trend for one-stage detectors is…
The recently proposed BERT (Devlin et al., 2019) has shown great power on a variety of natural language understanding tasks, such as text classification, reading comprehension, etc. However, how to effectively apply BERT to neural machine translation (NMT) lacks enough exploration. While BERT is mor…
Tokenization is the first step of many natural language processing (NLP) tasks and plays an important role for neural NLP models. Tokenizaton method such as byte-pair encoding (BPE), which can greatly reduce the large vocabulary and deal with out-of-vocabulary words, has shown to be effective and is…
Teaching is critical to human society: it is with teaching that prospective students are educated and human civilization can be inherited and advanced. A good teacher not only provides his/her students with qualified teaching materials (e.g., textbooks), but also sets up appropriate learning objecti…
The encoder-decoder framework has achieved promising progress for many sequence generation tasks, including machine translation, text summarization, dialog system, image captioning, etc. Such a framework adopts an one-pass forward process while decoding and generating a sequence, but lacks the delib…