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Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates., , , , and . CoRR, (2021)Co-design Center for Exascale Machine Learning Technologies (ExaLearn)., , , , , , , , , and 37 other author(s). Int. J. High Perform. Comput. Appl., 35 (6): 598-616 (2021)Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators., , , , , , , , and . CoRR, (2022)Unsupervised segmentation of irradiation-induced order-disorder phase transitions in electron microscopy., , , , , , , , and . CoRR, (2023)Exact ligand cone angles., , , and . J. Comput. Chem., 34 (14): 1189-1197 (2013)Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks., , , and . CoRR, (2021)HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data., , , , , , , and . CoRR, (2020)Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units., , , , , , , , , and 3 other author(s). J. Chem. Inf. Model., 64 (5): 1568-1580 (March 2024)Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19., , , , and . CoRR, (2021)Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry., , , , , , , and . CoRR, (2022)