2 papers
physics.chem-ph2026
A Cross-Domain Graph Learning Protocol for Single-Step Molecular Geometry Refinement
Chengchun Liu, Wendi Cai, Boxuan Zhao +1
Accurate molecular geometries are a prerequisite for reliable quantum-chemical predictions, yet density functional theory (DFT) optimization remains a major bottleneck for high-thr…
cs.LG2024
Intelligent Chemical Purification Technique Based on Machine Learning
Wenchao Wu, Hao Xu, Dongxiao Zhang +1
We present an innovative of artificial intelligence with column chromatography, aiming to resolve inefficiencies and standardize data collection in chemical separation and purifica…