Coupled-cluster molecular properties across the main group that extrapolate beyond training size
physics.chem-ph, cond-mat.mtrl-sci, cs.AI, cs.LG, physics.comp-ph
Submitted: 2026-08-18
Updated: 2026-10-01
Code: https://github.com/microsoft/skala
Sources
Related papers
- Solvating machine-learning interatomic potentials for solution-phase chemistry
- 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
- Learning Non-Local Molecular Interactions via Equivariant Local Representations and Charge Equilibration
- Variational Polaron Theory for Ground States of Strongly Coupled Light-Matter and Electron-Phonon Systems
- Pushing the accuracy of on-top functionals with agent-driven supervised learning