Efficient, Interpretable Atomistic Graph Neural Network Representation for Angle-dependent Properties and its Application to Optical Spectroscopy Prediction. - Tim Hsu; Nathan Keilbart; Stephen Weitzner; James Chapman 005; Penghao Xiao; Tuan Anh Pham; S. Roger Qiu; Xiao Chen; Brandon C. Wood (CoRR, 2021)

Active Learning Enables Extrapolation in Molecular Generative Models. - Evan R. Antoniuk; Peggy Li; Nathan Keilbart; Stephen Weitzner; Bhavya Kailkhura; Anna M. Hiszpanski (CoRR, 2025)