3 papers
cs.CE2026
NMRGym: A Comprehensive Benchmark for Nuclear Magnetic Resonance Based Molecular Structure Elucidation
Zheng Fang, Chen Yang, Hai-tao Yu +5
Nuclear Magnetic Resonance (NMR) spectroscopy is the cornerstone of small-molecule structure elucidation. While deep learning has demonstrated significant potential in automating s…
cs.LG2025
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…
physics.comp-ph2025
Iterative Pretraining Framework for Interatomic Potentials
Taoyong Cui, Zhongyao Wang, Dongzhan Zhou +5
Machine learning interatomic potentials (MLIPs) enable efficient molecular dynamics (MD) simulations with ab initio accuracy and have been applied across various domains in physica…