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Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability., , , , , , and . J. Chem. Inf. Model., 64 (4): 1277-1289 (February 2024)HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data., , , , , , , and . CoRR, (2020)Serverless Workflows for Indexing Large Scientific Data., , , , , , , , and . WOSC@Middleware, page 43-48. ACM, (2019)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)Towards a Hybrid Human-Computer Scientific Information Extraction Pipeline., , , , , , and . eScience, page 109-118. IEEE Computer Society, (2017)14 Examples of How LLMs Can Transform Materials Science and Chemistry: A Reflection on a Large Language Model Hackathon., , , , , , , , , and 43 other author(s). CoRR, (2023)DLHub: Simplifying publication, discovery, and use of machine learning models in science., , , , , , , , , and 1 other author(s). J. Parallel Distributed Comput., (2021)Cloud Services Enable Efficient AI-Guided Simulation Workflows across Heterogeneous Resources., , , , , , , , , and . IPDPS Workshops, page 32-41. IEEE, (2023)Proxima: accelerating the integration of machine learning in atomistic simulations., , , , and . ICS, page 242-253. ACM, (2021)RADICAL-Pilot and Parsl: Executing Heterogeneous Workflows on HPC Platforms., , , , , , and . WORKS@SC, page 27-34. IEEE, (2022)