Chemistry | Pharmaceutical Sciences Molecular generative model based on conditional variational autoencoder for de novo molecular design. November 14, 2018
Chemistry | Food Science e-Bitter: Bitterant Prediction by the Consensus Voting From the Machine-Learning Methods. November 14, 2018
Chemistry | Engineering | Medicine Biomimetic molecular design tools that learn, evolve, and adapt. November 13, 2018
Chemistry | Deep Learning | Quantum Chemistry A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians. November 13, 2018
Chemistry | Microbiology Hybrid Network Model for “Deep Learning” of Chemical Data: Application to Antimicrobial Peptides. September 26, 2018
Chemistry | Machine Learning | Pharmaceutical Sciences Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery. September 24, 2018
Chemistry | Computational Biology Reweighted autoencoded variational Bayes for enhanced sampling (RAVE). August 27, 2018
Bioinformatics | Chemistry | Pharmacology Modeling Small-Molecule Reactivity Identifies Promiscuous Bioactive Compounds. August 27, 2018
Chemistry | Drug design | Pharmaceutical Sciences TopP-S: Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility. July 2, 2018