Publications
Found 9 results
Filters: Author is Wang, Wujie [Clear All Filters]
“Learning Pair Potentials using Differentiable Simulations”, The Journal of Chemical Physics, vol. 158, p. 044113, 2023.
, “Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations”, arXiv:2210.07237, 2022.
, “Generative Coarse-Graining of Molecular Conformations”, arXiv:2201.12176, 2022.
, “An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming”, in International Conference on Machine Learning, 2021.
, “Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces”, Chem, vol. 7(3), pp. 738-51, 2020.
, “Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids”, Chemical Communications, 2020.
, “Differentiable Molecular Simulations for Control and Learning”, arXiv:2003.00868, 2020.
, “Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks”, The Journal of Chemical Physics, vol. 153, p. 164501, 2020.
, “Coarse-graining auto-encoders for molecular dynamics”, npj Computational Materials, vol. 5, no. 1, p. 125, 2019.
,