Publications

Found 9 results
Filters: Author is Wang, Wujie  [Clear All Filters]
2023
W. Wang, Wu, Z., Dietschreit, J. Carl Berto, and Gómez-Bombarelli, R., “Learning Pair Potentials using Differentiable Simulations”, The Journal of Chemical Physics, vol. 158, p. 044113, 2023.
2022
X. Fu, Wu, Z., Wang, W., Xie, T., Keten, S., Gómez-Bombarelli, R., and Jaakkola, T. S., “Forces are not Enough: Benchmark and Critical Evaluation for Machine Learning Force Fields with Molecular Simulations”, arXiv:2210.07237, 2022.
W. Wang, Xu, M., Cai, C., Miller, B. Kurt, Smidt, T., Wang, Y., Tang, J., and Gómez-Bombarelli, R., “Generative Coarse-Graining of Molecular Conformations”, arXiv:2201.12176, 2022.
2021
M. Xu, Wang, W., Luo, S., Shi, C., Bengio, Y., Gómez-Bombarelli, R., and Tang, J., “An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming”, in International Conference on Machine Learning, 2021.
2020
S. Jun Ang, Wang, W., Schwalbe-Koda, D., Axelrod, S., and Gómez-Bombarelli, R., “Active Learning Accelerates Ab Initio Molecular Dynamics on Pericyclic Reactive Energy Surfaces”, Chem, vol. 7(3), pp. 738-51, 2020.
W. Wang, Yang, T., Harris, W. Hunt, and Gómez-Bombarelli, R., “Active Learning and Neural Network Potentials Accelerate Molecular Screening of Ether-based Solvate Ionic Liquids”, Chemical Communications, 2020.
W. Wang, Axelrod, S., and Gómez-Bombarelli, R., “Differentiable Molecular Simulations for Control and Learning”, arXiv:2003.00868, 2020.
J. Ruza, Wang, W., Schwalbe-Koda, D., Axelrod, S., Harris, W. Hunt, and Gómez-Bombarelli, R., “Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks”, The Journal of Chemical Physics, vol. 153, p. 164501, 2020.
2019
W. Wang and Gómez-Bombarelli, R., “Coarse-graining auto-encoders for molecular dynamics”, npj Computational Materials, vol. 5, no. 1, p. 125, 2019.