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Biochemistry | Chemistry Artificial Intelligence Resolves Kinetic Pathways of Magnesium Binding to RNA. January 27, 2022
Computational Chemistry | Theoretical Physics Toward Orbital-Free Density Functional Theory with Small Data Sets and Deep Learning. January 7, 2022
Immunology Dynamics-Based Peptide-MHC Binding Optimization by a Convolutional Variational Autoencoder: A Use-Case Model for CASTELO. November 18, 2021
Chemistry | Computational Chemistry Development of Range-Corrected Deep Learning Potentials for Fast, Accurate Quantum Mechanical/Molecular Mechanical Simulations of Chemical Reactions in Solution. October 13, 2021
Chemistry | Computer Science Efficient Exploration of Chemical Space with Docking and Deep Learning. September 30, 2021
Bioinformatics | Computational Chemistry TorchMD: A Deep Learning Framework for Molecular Simulations. March 17, 2021
Computational Chemistry | Drug Development Extending the applicability of the ANI deep learning molecular potential to Sulfur and Halogens. June 16, 2020
Chemical Engineering | Materials Science Adsorption Isotherm Predictions for Multiple Molecules in MOFs Using the Same Deep Learning Model. January 10, 2020
Biochemistry | Biophysics | Computational Chemistry Toward Achieving Efficient and Accurate Ligand-Protein Unbinding with Deep Learning and Molecular Dynamics through RAVE. May 1, 2019
Chemistry | Machine Learning | Materials Science SchNetPack: A Deep Learning Toolbox For Atomistic Systems. April 16, 2019
Chemistry | Deep Learning | Quantum Chemistry A Density Functional Tight Binding Layer for Deep Learning of Chemical Hamiltonians. November 13, 2018