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cs.LG2024
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…
cs.LG2024★ 3 cited
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…