HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data. - Sutanay Choudhury; Jenna A. Bilbrey; Logan T. Ward; Sotiris S. Xantheas; Ian T. Foster; Joseph P. Heindel; Ben Blaiszik; Marcus E. Schwarting (CoRR, 2020)

Using machine learning to go beyond potential energy surface benchmarking for chemical reactivity. - Xingyi Guan; Joseph P. Heindel; Taehee Ko; Chao Yang; Teresa Head-Gordon (Nat. Comput. Sci., 2023)