4 papers
MinerU.Chem: A High-Precision System for Optical Chemical Structure and Reaction Recognition
Haote Yang, Jiang Wu, Jingchao Wang +42
In organic chemistry papers and patents, molecular structures, reaction schemes, and experimental conditions are often presented as molecular structure depictions, reaction diagram…
GTR-CoT: Graph Traversal as Visual Chain of Thought for Molecular Structure Recognition
Jingchao Wang, Yifan He, Haote Yang +10
Optical Chemical Structure Recognition (OCSR) is essential for converting molecular images into machine-readable formats. While recent vision-language models (VLMs) have shown prom…
ChemBOMAS: Accelerated BO in Chemistry with LLM-Enhanced Multi-Agent System
Dong Han, Zhehong Ai, Pengxiang Cai +16
Bayesian optimization (BO) is a powerful tool for scientific discovery in chemistry, yet its efficiency is often hampered by the sparse experimental data and vast search space. Her…
Reasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs
Zhuo Yang, Daolang Wang, Lingli Ge +3
Many real-world scientific and industrial applications require the optimization of expensive black-box functions. Bayesian Optimization (BO) provides an effective framework for suc…