Active learning accelerates ab initio molecular dynamics on reactive energy surfaces
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Mar 01, 2021
- Source ID
- 10.1016/j.chempr.2020.12.009
Entities
People
- Daniel Schwalbe-Koda
- Rafael Gómez-Bombarelli
- Shi Jun Ang
- Simon Axelrod
- Wujie Wang
Organizations
- Agency for Science, Technology and Research
- Defense Advanced Research Projects Agency
- Toyota Research Institute