Electronic Density versus Geometry for Machine-Learned Molecular Absorption Spectra
physics.chem-ph, cond-mat.mtrl-sci, cs.LG
Submitted: 2026-10-02
Updated: 2026-10-02
Code: https://github.com/stfc-ai4s/QM7-
Sources
- Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules
- MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields
- The Open Molecules 2025 (OMol25) Dataset, Evaluations, and Models
- General Learning of the Electric Response of Inorganic Materials
- MACE-POLAR-1: A Polarisable Electrostatic Foundation Model for Molecular Chemistry
- e3nn: Euclidean Neural Networks
- Fast Graph Representation Learning with PyTorch Geometric
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