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Retrosynthetic reaction prediction using neural sequence-to-sequence models., , , , , , , , , and . CoRR, (2017)Tokenized Data Markets., , , , and . CoRR, (2018)Open Source Infrastructure for Differentiable Density Functional Theory., , , , and . CoRR, (2023)Bringing Atomistic Deep Learning to Prime Time., , , , and . CoRR, (2021)The Extended Parameter Filter., , , and . ICML (3), volume 28 of JMLR Workshop and Conference Proceedings, page 1103-1111. JMLR.org, (2013)MoleculeNet: A Benchmark for Molecular Machine Learning., , , , , , , and . CoRR, (2017)Understanding Protein Dynamics with L1-Regularized Reversible Hidden Markov Models., , , , and . ICML, volume 32 of JMLR Workshop and Conference Proceedings, page 1197-1205. JMLR.org, (2014)AMPL: A Data-Driven Modeling Pipeline for Drug Discovery., , , , , , , , , and 2 other author(s). J. Chem. Inf. Model., 60 (4): 1955-1968 (2020)Is Multitask Deep Learning Practical for Pharma?, , , , , , and . J. Chem. Inf. Model., 57 (8): 2068-2076 (August 2017)Open-Source Fermionic Neural Networks with Ionic Charge Initialization., , , and . CoRR, (2024)