Related papers: Boosting LLM's Molecular Structure Elucidation wit…

Large Language Models (LLMs) have not only exhibited exceptional performance across various tasks, but also demonstrated sparks of intelligence. Recent studies have focused on assessing their capabilities on human exams and revealed their…

Large language models (LLMs) are capable of answering knowledge-intensive complex questions with chain-of-thought (CoT) reasoning. However, they tend to generate factually incorrect reasoning steps when the required knowledge is not…

Large language models (LLMs) face significant challenges in specialized biomedical tasks due to the inherent complexity of medical reasoning and the sensitive nature of clinical data. Existing LLMs often struggle with intricate medical…

Recent Large Language Models (LLMs) have significantly advanced natural language processing and automated decision-making. However, these models still encounter difficulties when performing complex reasoning tasks involving logical…

Integrating large language models (LLMs) with rule-based reasoning offers a powerful solution for improving the flexibility and reliability of Knowledge Base Completion (KBC). Traditional rule-based KBC methods offer verifiable reasoning…

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) have exhibited impressive proficiency in various natural language processing (NLP) tasks, which involve increasingly complex reasoning. Knowledge reasoning, a primary type of reasoning, aims at deriving new…

While model serving has unlocked unprecedented capabilities, the high cost of serving large-scale models continues to be a significant barrier to widespread accessibility and rapid innovation. Compiler optimizations have long driven…

Emerging reasoning models hold promise for automating scientific discovery. However, their training is hindered by a critical supervision gap: experimental outcomes are abundant, whereas intermediate reasoning steps are rarely documented at…

Large language models (LLMs) are increasingly recognized as powerful tools for scientific discovery, particularly in molecular science. A fundamental requirement for these models is the ability to accurately understand molecular structures,…

Problem-solving has been a fundamental driver of human progress in numerous domains. With advancements in artificial intelligence, Large Language Models (LLMs) have emerged as powerful tools capable of tackling complex problems across…

LLMs demonstrate strong performance in auto-mated software engineering, particularly for code generation and issue resolution. While proprietary models like GPT-4o achieve high benchmarks scores on SWE-bench, their API dependence, cost, and…

Atomized chemical knowledge, such as functional group information of molecules and reactions, plays a pivotal intermediate role in the reasoning process that connects molecular structures with their properties and reactivities. While large…

Automated molecular structure elucidation remains challenging, as existing approaches often depend on pre-compiled databases or restrict themselves to single spectroscopic modalities. Here we introduce SpectraLLM, a large language model…

Drug discovery is a critical task in biomedical natural language processing (NLP), yet explainable drug discovery remains underexplored. Meanwhile, large language models (LLMs) have shown remarkable abilities in natural language…

Large Language Models (LLMs) face significant accuracy degradation due to insufficient reasoning ability when dealing with complex and abstract tasks. Thought structures such as Chain of Thought (CoT) and Tree of Thought (ToT) focus on…

Reinforcement learning with verifiable rewards (RLVR) has proven effective in enhancing the reasoning of large language models (LLMs). Monte Carlo Tree Search (MCTS)-based extensions improve upon vanilla RLVR (e.g., GRPO) by providing…

Selecting the right knowledge is critical when using large language models (LLMs) to solve domain-specific data analysis tasks. However, most retrieval-augmented approaches rely primarily on lexical or embedding similarity, which is often a…

Molecular discovery, when formulated as an optimization problem, presents significant computational challenges because optimization objectives can be non-differentiable. Evolutionary Algorithms (EAs), often used to optimize black-box…

Predicting cancer treatment outcomes requires models that are both accurate and interpretable, particularly in the presence of heterogeneous clinical data. While large language models (LLMs) have shown strong performance in biomedical NLP,…