PhysECD: A Physics-Constrained E(3)-Equivariant Framework for Electronic Circular Dichroism Spectrum Prediction
The electronic circular dichroism (ECD) spectrum is a primary experimental probe for assigning the absolute configuration of chiral molecules, yet interpreting a measured spectrum requires time-dependent density functional theory (TDDFT) calculations that can cost hours per molecule and must be repeated for every candidate stereoisomer and conformation. We present PhysECD, a physics-constrained, parity-aware E(3)-equivariant framework that bypasses computationally expensive TDDFT and predicts ECD spectra directly from the 3D structure of an individual conformer. Instead of regressing the spectrum as an opaque sequence, PhysECD predicts the physical quantities that generate it: per-state e...
| Authors | Yi Jiang, Letian Chen, Runhan Shi et al. |
|---|---|
| Primary category | physics.chem-ph |
| Published | 22 August 2026 |
| Last updated at source | 22 August 2026 |
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