Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session P21: Emerging Trends in Molecular Dynamics Simulations and Data Analytics III
2:30 PM–5:30 PM,
Wednesday, March 6, 2019
BCEC Room: 157B
Sponsoring Unit: DCOMP
Chair: Roberto Car, Princeton University
Abstract: P21.00001 : Deep Learning for Multi-Scale Molecular Modelling
2:30 PM–3:06 PM
View Presentation Abstract
in scientific modeling.
However, while deep learning is a powerful tool for fitting data,
constructing reliable and practical deep learning-based physical models
is still a very non-trivial task.
In this talk, we discuss the important issues and illustrate the relevant
ideas in the context of constructing
potential energy and free energy surfaces for molecular modeling.
In particular, we will discuss the Deep Potential and Deep Potential Generator
scheme and the
Reinforced Dynamics for enhanced sampling and free energy calculation.
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