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Molecular machine learning with conformer ensembles., and . CoRR, (2020)Accelerating the screening of amorphous polymer electrolytes by learning to reduce random and systematic errors in molecular dynamics simulations., , , , , , , , , and 1 other author(s). CoRR, (2021)Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential., , and . CoRR, (2022)Energy-aware neural architecture selection and hyperparameter optimization., , , , , , , and . IPDPS Workshops, page 732-741. IEEE, (2022)Chemistry-informed Macromolecule Graph Representation for Similarity Computation and Supervised Learning., , and . CoRR, (2021)Learning Pair Potentials using Differentiable Simulations., , and . CoRR, (2022)Adversarial Attacks on Uncertainty Enable Active Learning for Neural Network Potentials., , and . CoRR, (2021)Chemistry-informed macromolecule graph representation for similarity computation, unsupervised and supervised learning., , and . Mach. Learn. Sci. Technol., 3 (1): 15028 (2022)Differentiable Simulations for Enhanced Sampling of Rare Events., , , and . ICML, volume 202 of Proceedings of Machine Learning Research, page 31990-32007. PMLR, (2023)Generative Models for Automatic Chemical Design., and . CoRR, (2019)