Parity-equivariant prediction of conformer-resolved electronic circular dichroism spectra accelerates absolute configuration assignment
physics.chem-ph, cs.LG
Submitted: 2026-08-22
Updated: 2026-10-26
Related papers
- Solvating machine-learning interatomic potentials for solution-phase chemistry
- MolP2SBench: Do LLMs Really Reason from Molecular Properties to Structure?
- Transferable Generative Models Bridge Femtosecond to Nanosecond Time-Step Molecular Dynamics
- Accelerated "on-the-fly" coupled-cluster path-integral molecular dynamics: Impact of nuclear quantum effects on an asymmetric proton
- A Diagrammatic Route to Multi-Reference GW for Strongly Correlated Molecules
- Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration