Science Done on a Machine by a Machine: AI Agents in Computational Chemistry
physics.chem-ph, cs.AI, physics.comp-ph
Submitted: 2026-08-19
Updated: 2026-10-05
Terminology
Related papers
- 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
- 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
- Scaling Machine Learning Interatomic Potentials with Mixtures of Experts
- Localized intrinsic bond orbitals decode correlated charge migration dynamics