3 citations · 3 across the 4 of their papers we have counts for
5 papers
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…
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…
Infrared Spectra Prediction for Diazo Groups Utilizing a Machine Learning Approach with Structural Attention Mechanism
Chengchun Liu, Fanyang Mo
Infrared (IR) spectroscopy is a pivotal technique in chemical research for elucidating molecular structures and dynamics through vibrational and rotational transitions. However, th…
Empowering Machines to Think Like Chemists: Unveiling Molecular Structure-Polarity Relationships with Hierarchical Symbolic Regression
Siyu Lou, Chengchun Liu, Yuntian Chen +1
Thin-layer chromatography (TLC) is a crucial technique in molecular polarity analysis. Despite its importance, the interpretability of predictive models for TLC, especially those d…
Transforming organic chemistry research paradigms: moving from manual efforts to the intersection of automation and artificial intelligence
Chengchun Liu, Yuntian Chen, Fanyang Mo
Organic chemistry is undergoing a major paradigm shift, moving from a labor-intensive approach to a new era dominated by automation and artificial intelligence (AI). This transform…