Towards Run Time Estimation of the Gaussian Chemistry Code for SEAGrid Science Gateway. - Angel Beltre; Shehtab Zaman; Kenneth Chiu; Sudhakar Pamidighantam; Xingye Qiao; Madhusudhan Govindaraju (PEARC, 2019)

Graph Neural Network for Metal Organic Framework Potential Energy Approximation. - Shehtab Zaman; Christopher Owen; Kenneth Chiu; Michael Lawler (CoRR, 2020)

Parallelizing Graph Neural Networks via Matrix Compaction for Edge-Conditioned Networks. - Shehtab Zaman; Tim Moon; Tom Benson; Sam Adé Jacobs; Kenneth Chiu; Brian Van Essen (CCGRID, 2022)

ParticleGrid: Enabling Deep Learning using 3D Representation of Materials. - Shehtab Zaman; Ethan Ferguson; Cécile Pereira; Denis Akhiyarov; Mauricio Araya-Polo; Kenneth Chiu (e-Science, 2022)

STRIDE: Structure-guided Generation for Inverse Design of Molecules. - Shehtab Zaman; Denis Akhiyarov; Mauricio Araya-Polo; Kenneth Chiu (CoRR, 2023)

PtychoFormer: A Transformer-based Model for Ptychographic Phase Retrieval. - Ryuma Nakahata; Shehtab Zaman; Mingyuan Zhang; Fake Lu; Kenneth Chiu (CoRR, 2024)

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)