Related papers: DrugR: Optimizing Molecular Drugs through LLM-base…

The rapid evolution of Large Language Models (LLMs) has markedly expanded their application across diverse domains, transforming how complex problems are approached and solved. Initially conceived to predict subsequent words in texts, these…

Large Language Models (LLMs) have shown impressive performance across various domains, but their ability to perform molecular reasoning remains underexplored. Existing methods mostly rely on general-purpose prompting, which lacks…

Large Language Models (LLMs) have succeeded remarkably in various natural language processing (NLP) tasks, yet their reasoning capabilities remain a fundamental challenge. While LLMs exhibit impressive fluency and factual recall, their…

Reinforcement Learning (RL) offers a powerful framework for optimizing dynamic treatment regimes (DTRs). However, clinical RL is fundamentally bottlenecked by reward engineering: the challenge of defining signals that safely and effectively…

General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks. Simply increasing model size or introducing reasoning…

Drug discovery is a lengthy and resource-intensive process composed of multiple stages. Among these stages, lead optimization plays a critical role in transforming early hit compounds into viable drug candidates. This stage requires…

Background: Identifying new indications for approved drugs is a complex and time-consuming process that requires extensive knowledge of pharmacology, clinical data, and advanced computational methods. Recently, deep learning (DL) methods…

The synthesis of complex natural products remains one of the grand challenges of organic chemistry. We present DeepRetro, a major advancement in computational retrosynthesis that enables the discovery of viable synthetic routes for complex…

Molecular optimization is a crucial yet complex and time-intensive process that often acts as a bottleneck for drug development. Traditional methods rely heavily on trial and error, making multi-objective optimization both time-consuming…

We seek to automate the design of molecules based on specific chemical properties. Our primary contributions are a simpler method for generating SMILES strings guaranteed to be chemically valid, using a combination of a new context-free…

Improving the multi-step reasoning ability of Large Language Models (LLMs) is a critical yet challenging task. The dominant paradigm, outcome-supervised reinforcement learning (RLVR), rewards only correct final answers, often propagating…

Accurate molecular property prediction is a critical challenge with wide-ranging applications in chemistry, materials science, and drug discovery. Molecular representation methods, including fingerprints and graph neural networks (GNNs),…

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Incentivizing the reasoning ability of Multimodal Large Language Models (MLLMs) is essential for medical applications to transparently analyze medical scans and provide reliable diagnosis. However, existing medical MLLMs rely solely on…

This paper introduces a novel Large Language Models (LLMs)-assisted agent that automatically converts natural-language descriptions of power system optimization scenarios into compact, solver-ready formulations and generates corresponding…

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

This paper investigates the capabilities of large language models (LLMs) in formulating and solving decision-making problems using mathematical programming. We first conduct a systematic review and meta-analysis of recent literature to…

While large language models (LLMs) have demonstrated impressive capabilities across various natural language processing tasks by acquiring rich factual knowledge from their broad training data, their ability to synthesize and logically…

Large Language Models (LLMs) are versatile and demonstrate impressive generalization ability by mining and learning information from extensive unlabeled text. However, they still exhibit reasoning mistakes, often stemming from knowledge…

Large Language Models (LLMs) have emerged as powerful tools for accelerating scientific discovery, yet their static knowledge and hallucination issues hinder autonomous research applications. Recent advances integrate LLMs into agentic…