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physics.chem-ph2026
Parity-equivariant prediction of conformer-resolved electronic circular dichroism spectra accelerates absolute configuration assignment
Yi Jiang, Letian Chen, Runhan Shi +6
Electronic circular dichroism (ECD) is a key experimental probe for assigning the absolute configuration of chiral molecules, but interpreting measured spectra often requires costl…
cs.LG2026
Learning Molecular Chirality via Chiral Determinant Kernels
Runhan Shi, Zhicheng Zhang, Letian Chen +2
Chirality is a fundamental molecular property that governs stereospecific behavior in chemistry and biology. Capturing chirality in machine learning models remains challenging due…