Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

by Ang, Shi Jun, Wang, Wujie, Schwalbe-Koda, Daniel, Axelrod, Simon, Gómez-Bombarelli, Rafael
Published 2022

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

Synthetic Glycomacromolecules of Defined Valency, Absolute Configuration, and Topology Distinguish between Human Lectins

by Hartweg, Manuel, Jiang, Yivan, Yilmaz, Gokhan, Jarvis, Cassie M, Nguyen, Hung V-T, Primo, Gastón A, Monaco, Alessandra, Beyer, Valentin P, Chen, Kathleen K, Mohapatra, Somesh, Axelrod, Simon, Gómez-Bombarelli, Rafael, Kiessling, Laura L, Becer, C Remzi, Johnson, Jeremiah A
Published 2022