Wang, Wujie

Year of Publication:
2022
Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations

arXiv:2210.07237
,

2022
Year of Publication:
2023
Learning Pair Potentials using Differentiable Simulations

The Journal of Chemical Physics
,

vol.
158
,

pp.
044113
,

2023
Year of Publication:
2022
Generative Coarse-Graining of Molecular Conformations

arXiv:2201.12176
,

2022
Year of Publication:
2021
An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming

International Conference on Machine Learning
,

2021
Year of Publication:
2020
Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

The Journal of Chemical Physics
,

vol.
153
,

pp.
164501
,

2020
Year of Publication:
2020
Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids

Chemical Communications
,

2020
Year of Publication:
2020
Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces

Chem
,

vol.
7(3)
,

pp.
738-51
,

2020
Year of Publication:
2020
Differentiable Molecular Simulations for Control and Learning

arXiv:2003.00868
,

2020
Year of Publication:
2019
- Wang, Wujie
- Rafael Gómez-Bombarelli
Coarse-graining auto-encoders for molecular dynamics

npj Computational Materials
,

vol.
5
,

pp.
125
,

2019