Representing Polymers as Periodic Graphs with Learned Descriptors for Accurate Polymer Property Predictions. - Evan R. Antoniuk; Peggy Li; Bhavya Kailkhura; Anna M. Hiszpanski (J. Chem. Inf. Model., 2022)

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

EAIRA: Establishing a Methodology for Evaluating AI Models as Scientific Research Assistants. - Franck Cappello; Sandeep Madireddy; Robert Underwood; Neil Getty; Nicholas Lee-Ping Chia; Nesar Ramachandra; Josh Nguyen; Murat Keçeli; Tanwi Mallick; Zilinghan Li; Marieme Ngom; Chenhui Zhang; et al. (CoRR, 2025)

BOOM: Benchmarking Out-Of-distribution Molecular Property Predictions of Machine Learning Models. - Evan R. Antoniuk; Shehtab Zaman; Tal Ben-Nun; Peggy Li; James Diffenderfer; Busra Demirci; Obadiah Smolenski; Tim Hsu; Anna M. Hiszpanski; Kenneth Chiu; Bhavya Kailkhura; Brian Van Essen (CoRR, 2025)