相关论文: Reasoning-Enhanced Large Language Models for Molec…

Large language models (LLM) have achieved impressive progress across a broad range of general-purpose tasks, but their effectiveness in chemistry remains limited due to scarce domain-specific datasets and the demand for precise symbolic and…

Large language models (LLMs) have substantially advanced machine learning research, including natural language processing, computer vision, data mining, etc., yet they still exhibit critical limitations in explainability, reliability,…

Molecular representation learning plays an essential role in cheminformatics. Recently, language model-based approaches have gained popularity as an alternative to traditional expert-designed features to encode molecules. However, these…

Protein language models (PLMs) have advanced computational protein science through large-scale pretraining and scalable architectures. In parallel, reinforcement learning (RL) has broadened exploration and enabled precise multi-objective…

We present ChemXploreML, a modular desktop application designed for machine learning-based molecular property prediction. The framework's flexible architecture allows integration of any molecular embedding technique with modern machine…

Recent studies have highlighted the limitations of large language models in mathematical reasoning, particularly their inability to capture the underlying logic. Inspired by meta-learning, we propose that models should acquire not only…

In this work, we propose the novel Prototypical Graph Regression Self-explainable Trees (ProGReST) model, which combines prototype learning, soft decision trees, and Graph Neural Networks. In contrast to other works, our model can be used…

Language modeling has seen impressive progress over the last years, mainly prompted by the invention of the Transformer architecture, sparking a revolution in many fields of machine learning, with breakthroughs in chemistry and biology. In…

Recent advancements in Multimodal Large Language Models (MLLMs), particularly through Reinforcement Learning with Verifiable Rewards (RLVR), have significantly enhanced their reasoning abilities. However, a critical gap persists: these…

Machine learning models that predict the feasibility of chemical reactions have become central to automated synthesis planning. Despite their predictive success, these models often lack transparency and interpretability. We introduce a…

Reinforcement learning (RL) has proven highly effective in eliciting the reasoning capabilities of large language models (LLMs). Inspired by this success, recent studies have explored applying similar techniques to vision-language models…

Recent research efforts have investigated how to integrate Large Language Models (LLMs) into recommendation, capitalizing on their semantic comprehension and open-world knowledge for user behavior understanding. These approaches…

With the advent of Large Language Models (LLMs), generating rule-based data for real-world applications has become more accessible. Due to the inherent ambiguity of natural language and the complexity of rule sets, especially in long…

Large pretrained models are showing increasingly better performance in reasoning and planning tasks across different modalities, opening the possibility to leverage them for complex sequential decision making problems. In this paper, we…

Retrosynthesis, the process of breaking down a target molecule into simpler precursors through a series of valid reactions, stands at the core of organic chemistry and drug development. Although recent machine learning (ML) research has…

Large language models(LLMs) containing tens of billions of parameters (or even more) have demonstrated impressive capabilities in various NLP tasks. However, substantial model size poses challenges to training, inference, and deployment so…

Predicting molecular properties (e.g., atomization energy) is an essential issue in quantum chemistry, which could speed up much research progress, such as drug designing and substance discovery. Traditional studies based on density…

While showing impressive performance on various kinds of learning tasks, it is yet unclear whether deep learning models have the ability to robustly tackle reasoning tasks. than by learning the underlying reasoning process that is actually…

The discovery of new catalysts is essential for the design of new and more efficient chemical processes in order to transition to a sustainable future. We introduce an AI-guided computational screening framework unifying linguistic…

Large language models (LLMs) have gained widespread interest due to their ability to process human language and perform tasks on which they have not been explicitly trained. However, we possess only a limited systematic understanding of the…