相关论文: Assessing the Chemical Intelligence of Large Langu…

The advent of large reasoning models, such as OpenAI o1 and DeepSeek R1, has significantly advanced complex reasoning tasks. However, their capabilities in multilingual complex reasoning remain underexplored, with existing efforts largely…

Large language models (LLMs) have shown increasing capability in problem-solving and decision-making, largely based on the step-by-step chain-of-thought reasoning processes. However, evaluating these reasoning abilities has become…

Artificial intelligence (AI) has demonstrated significant promise in advancing organic chemistry research; however, its effectiveness depends on the availability of high-quality chemical reaction data. Currently, most published chemical…

Reasoning language models (RLMs), also known as Large Reasoning Models (LRMs), such as OpenAI's o1 and o3, DeepSeek-R1, and Alibaba's QwQ, have redefined AI's problem-solving capabilities by extending LLMs with advanced reasoning…

Large Language Models (LLMs) are increasingly being used to support scientific discovery. In chemistry, tasks such as reaction prediction and structure elucidation require reasoning about the structures of molecules. As such, LLM-based…

Applications of machine learning in chemistry are often limited by the scarcity and expense of labeled data, restricting traditional supervised methods. In this work, we introduce a framework for molecular reasoning using general-purpose…

The discovery and design of functional molecules remain central challenges across chemistry,biology, and materials science. While recent advances in machine learning have accelerated molecular property prediction and candidate generation,…

Existing benchmarks for frontier models often test specialized, "PhD-level" knowledge that is difficult for non-experts to grasp. In contrast, we present a benchmark with 613 problems based on the NPR Sunday Puzzle Challenge that requires…

Achieving human-level intelligence requires refining the transition from the fast, intuitive System 1 to the slower, more deliberate System 2 reasoning. While System 1 excels in quick, heuristic decisions, System 2 relies on logical…

Language models for molecular design have scaled to hundreds of millions of parameters, yet how they learn chemical grammar is poorly understood. We train SMolLM, a 53K-parameter weight-shared transformer, to generate novel SMILES with 95%…

We introduce LogiPlan, a novel benchmark designed to evaluate the capabilities of large language models (LLMs) in logical planning and reasoning over complex relational structures. Logical relational reasoning is important for applications…

Multimodal large language models (MLLMs) have made impressive progress in many applications in recent years. However, chemical MLLMs that can handle cross-modal understanding and generation remain underexplored. To fill this gap, we propose…

Recent advancements in Large Reasoning Models (LRMs), such as OpenAI's o1/o3 and DeepSeek-R1, have demonstrated remarkable performance in specialized reasoning tasks through human-like deliberative thinking and long chain-of-thought…

Advancements in artificial intelligence for molecular science are necessitating a paradigm shift from purely data-driven predictions to knowledge-guided computational reasoning. Existing molecular models are predominantly proprietary,…

We demonstrate the ability of large language models (LLMs) to perform material and molecular property regression tasks, a significant deviation from the conventional LLM use case. We benchmark the Large Language Model Meta AI (LLaMA) 3 on…

Recent advances in Large Language Models (LLMs) have presented new opportunities for integrating Artificial General Intelligence (AGI) into biological research and education. This study evaluated the capabilities of leading LLMs, including…

Chemical databases store information in text representations, and the SMILES format is a universal standard used in many cheminformatics software. Encoded in each SMILES string is structural information that can be used to predict complex…

As large language models (LLMs) have demonstrated strong reasoning abilities in structured tasks (e.g., coding and mathematics), we explore whether these abilities extend to strategic multi-agent environments. We investigate strategic…

Recent advances in large language models (LLMs) have demonstrated impressive reasoning capacities that mirror human-like thinking. However, whether LLMs possess genuine fluid intelligence (i.e., the ability to reason abstractly and…

Large Language Models (LLMs) are recruited in applications that span from clinical assistance and legal support to question answering and education. Their success in specialized tasks has led to the claim that they possess human-like…