← 研踪 PaperTrailarXiv:2608.21892 · v2
Parity-equivariant prediction of conformer-resolved electronic circular dichroism spectra accelerates absolute configuration assignment
首次提交 2026-08-22 18:07
版本更新 2026-10-26 14:11
雷达观测 2026-10-29 00:36
摘要
Electronic circular dichroism (ECD) is a key experimental probe for assigning the absolute configuration of chiral molecules, but interpreting measured spectra often requires costly time-dependent density functional theory (TDDFT) calculations. The few existing machine learning methods for ECD prediction are faster, but their accuracy still falls well short of that required for experimental applications. Here we introduce PhysECD, a parity-aware E(3)-equivariant framework that builds the spectrum from its underlying quantum-chemical quantities, ensuring correct chiroptical symmetry by construction. To improve generalization and support experimental applications, we construct SCECD, a conformer-resolved dataset of 578,104 computed spectra spanning diverse natural products with one to five stereocentres. PhysECD predicts ECD spectra from conformer geometries in milliseconds, achieving state-of-the-art accuracy on the CMCDS benchmark and SCECD. Validation against 77 experimental spectra further demonstrates that PhysECD can serve as a fast alternative to TDDFT for assigning the absolute configuration of complex chiral molecules.
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v2 · 2026-10-26 14:11 · 最新观测版本
Parity-equivariant prediction of conformer-resolved electronic circular dichroism spectra accelerates absolute configuration assignment
Electronic circular dichroism (ECD) is a key experimental probe for assigning the absolute configuration of chiral molecules, but interpreting measured spectra often requires costly time-dependent density functional theory (TDDFT) calculations. The few existing machine learning methods for ECD prediction are faster, but their accuracy still falls well short of that required for experimental applications. Here we introduce PhysECD, a parity-aware E(3)-equivariant framework that builds the spectrum from its underlying quantum-chemical quantities, ensuring correct chiroptical symmetry by construction. To improve generalization and support experimental applications, we construct SCECD, a conformer-resolved dataset of 578,104 computed spectra spanning diverse natural products with one to five stereocentres. PhysECD predicts ECD spectra from conformer geometries in milliseconds, achieving state-of-the-art accuracy on the CMCDS benchmark and SCECD. Validation against 77 experimental spectra further demonstrates that PhysECD can serve as a fast alternative to TDDFT for assigning the absolute configuration of complex chiral molecules.
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