Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
© 2020 Elsevier Inc. Through autonomous data acquisition and machine learning, we demonstrate that our neural-network-based reactive force fields allow us to study the dynamical effects of several pericyclic reactions and to predict solvent effects on periselectivity. Our method is over 2,000 times...
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Elsevier BV,
2022-05-12T19:25:22Z.
|
| Subjects: | |
| Online Access: | Get fulltext |