Active learning and neural network potentials accelerate molecular screening of ether-based solvate ionic liquids

by Wang, Wujie, Yang, Tzuhsiung, Harris, William H., Gómez-Bombarelli, Rafael
Published 2020

Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

by Ruza, Jurgis, Wang, Wujie, Schwalbe-Koda, Daniel, Axelrod, Simon, Harris, William H, Gómez-Bombarelli, Rafael
Published 2022