6 papers
SpecXMaster Technical Report
Yutang Ge, Yaning Cui, Hanzheng Li +15
Intelligent spectroscopy serves as a pivotal element in AI-driven closed-loop scientific discovery, functioning as the critical bridge between matter structure and artificial intel…
From Human Labels to Literature: Semi-Supervised Learning of NMR Chemical Shifts at Scale
Yongqi Jin, Yecheng Wang, Jun-jie Wang +3
Accurate prediction of nuclear magnetic resonance (NMR) chemical shifts is fundamental to spectral analysis and molecular structure elucidation, yet existing machine learning metho…
SUPERChem: A Multimodal Reasoning Benchmark in Chemistry
Zehua Zhao, Zhixian Huang, Junren Li +28
Current benchmarks for evaluating the chemical reasoning capabilities of Large Language Models (LLMs) are limited by oversimplified tasks, lack of process-level evaluation, and mis…
NMR-Solver: Automated Structure Elucidation via Large-Scale Spectral Matching and Physics-Guided Fragment Optimization
Yongqi Jin, Jun-Jie Wang, Fanjie Xu +6
Nuclear Magnetic Resonance (NMR) spectroscopy is one of the most powerful and widely used tools for molecular structure elucidation in organic chemistry. However, the interpretatio…
Uni-Mol3: A Multi-Molecular Foundation Model for Advancing Organic Reaction Modeling
Lirong Wu, Junjie Wang, Zhifeng Gao +6
Organic reaction, the foundation of modern chemical industry, is crucial for new material development and drug discovery. However, deciphering reaction mechanisms and modeling mult…
SynBridge: Bridging Reaction States via Discrete Flow for Bidirectional Reaction Prediction
Haitao Lin, Junjie Wang, Zhifeng Gao +5
The essence of a chemical reaction lies in the redistribution and reorganization of electrons, which is often manifested through electron transfer or the migration of electron pair…