Deep Modeling for Molecular Simulation

Two-day virtual workshop, July 7-8, 2022

Welcome to the repository of the workshop! Here you will find the instructions for the tutorials and other useful material.

Authors

Yifan Li, Zachary Goldsmith, Chunyi Zhang, Pinchen Xie, Yixiao Chen, and Pablo Piaggi

Recordings

• Day 1
  • Lecture 1: Deep Potential Method for Molecular Simulation, Roberto Car
  • Lecture 2: Deep Potential at Scale, Linfeng Zhang
  • Lecture 3: Towards a Realistic Description of H3O+ and OH- Transport, Robert A. DiStasio Jr.
• Day 2
  • Lecture 4: Next Generation Quantum and Deep Learning Potentials, Darrin York
  • Lecture 5: Linear Response Theory of Transport in Condensed Matter, Stefano Baroni
  • Lecture 6: Deep Modeling with Long-Range Electrostatic Interactions, Chunyi Zhang
  • Tutorial 4: Deep Wannier, Pinchen Xie
  • Tutorial 5: Long range electrostatic interactions with DPLR, Chunyi Zhang
  • Tutorial 6: Concurrent learning with DP-GEN, Yifan Li

Acknowledgements

This workshop was funded and organized by the center Chemistry in Solution and at Interfaces funded by the U.S. Department of Energy under award DE-SC0019394.