| About this Abstract |
| Meeting |
2020 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
From Molecular Dissociation to Crystal Nucleation: Next Generation Methods for Sampling Rare Events in All-atom Resolution |
| Author(s) |
Pratyush Tiwary |
| On-Site Speaker (Planned) |
Pratyush Tiwary |
| Abstract Scope |
Processes such as the nucleation of a crystal or the dissociation of molecular complexes are so slow that they can not be studied using straightforward all-atom simulation techniques. Thankfully, several enhanced sampling algorithms have been proposed that can perform sampling of rare events in an accelerated but controllable manner. However, a large class of these methods need an a priori low-dimensional reaction coordinate (RC) even before performing the sampling. In order to deal with this cyclic problem where one needs extensive sampling to know the RC, but also needs to know the RC to perform sampling, it is thus desirable to construct methods that learn the RC as they perform the sampling. In this talk we will describe two such recent methods, SGOOP and RAVE that use statistical mechanics and deep learning to solve this problem of simultaneously identifying the RC and obtaining converged free energy surfaces and kinetics. |
| Proceedings Inclusion? |
Planned: Supplemental Proceedings volume |