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Combining Mutual Information with Structural Analysis to Screen for Functionally Important Residues in Influenza Hemagglutinin., and . Pacific Symposium on Biocomputing, page 492-503. (2009)Constructing Multi-Resolution Markov State Models (MSMs) to Elucidate RNA Hairpin Folding Mechanisms., , , , , , and . Pacific Symposium on Biocomputing, page 228-239. World Scientific Publishing, (2010)MDEntropy: Information-Theoretic Analyses for Molecular Dynamics., and . J. Open Source Software, 2 (19): 427 (2017)Osprey: Hyperparameter Optimization for Machine Learning., , , , , , , and . J. Open Source Software, 1 (5): 34 (2016)Retrosynthetic reaction prediction using neural sequence-to-sequence models., , , , , , , , , and . CoRR, (2017)Decision functions from supervised machine learning algorithms as collective variables for accelerating molecular simulations., and . CoRR, (2018)Persistent voids: a new structural metric for membrane fusion., , , , , and . Bioinformatics, 23 (14): 1753-1759 (2007)CAMPAIGN: an open-source library of GPU-accelerated data clustering algorithms., , , , and . Bioinformatics, 27 (16): 2321-2322 (2011)Step Change Improvement in ADMET Prediction with PotentialNet Deep Featurization., , , , and . CoRR, (2019)Note: Variational Encoding of Protein Dynamics Benefits from Maximizing Latent Autocorrelation., and . CoRR, (2018)