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ChemoGraph: Interactive Visual Exploration of the Chemical Space., , , , , and . Comput. Graph. Forum, 42 (3): 13-24 (June 2023)IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads., , , , , , , , , and 26 other author(s). CoRR, (2020)Targeting SARS-CoV-2 with AI- and HPC-enabled Lead Generation: A First Data Release., , , , , , , , , and 8 other author(s). CoRR, (2020)Intelligent resolution: Integrating Cryo-EM with AI-driven multi-resolution simulations to observe the severe acute respiratory syndrome coronavirus-2 replication-transcription machinery in action., , , , , , , , , and 24 other author(s). Int. J. High Perform. Comput. Appl., 36 (5-6): 603-623 (2022)AI-Accelerated Design of Targeted Covalent Inhibitors for SARS-CoV-2., , , , , , , , , and 12 other author(s). J. Chem. Inf. Model., 63 (5): 1438-1453 (March 2023)Spatial Graph Attention and Curiosity-driven Policy for Antiviral Drug Discovery., , , , , , , , , and 6 other author(s). CoRR, (2021)IMPECCABLE: Integrated Modeling PipelinE for COVID Cure by Assessing Better LEads., , , , , , , , , and 26 other author(s). ICPP, page 40:1-40:12. ACM, (2021)A Systematic Approach to Featurization for Cancer Drug Sensitivity Predictions with Deep Learning., , , , , , , , and . CoRR, (2020)A cross-study analysis of drug response prediction in cancer cell lines., , , , , , , , , and 14 other author(s). Briefings Bioinform., (2022)AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics., , , , , , , , , and 19 other author(s). Int. J. High Perform. Comput. Appl., (2021)