Bioinformatics | Drug Discovery | Pharmaceutical Chemistry Structure-based drug design using 3D deep generative models. November 11, 2021
Chemistry | Machine Learning ChemPix: automated recognition of hand-drawn hydrocarbon structures using deep learning. August 27, 2021
Chemistry | Materials Science | Physics Physically inspired deep learning of molecular excitations and photoemission spectra. August 27, 2021
Immunology | Infectious Diseases | Virology Prediction and mitigation of mutation threats to COVID-19 vaccines and antibody therapies. June 14, 2021
Drug Discovery | Pharmacology | Virology Unveiling the molecular mechanism of SARS-CoV-2 main protease inhibition from 137 crystal structures using algebraic topology and deep learning. June 14, 2021
Bioinformatics | Chemistry | Pharmacology Prediction of drug metabolites using neural machine translation. June 7, 2021
Computational Chemistry | Drug design DeltaDelta neural networks for lead optimization of small molecule potency. March 22, 2020
Chemistry Delfos: deep learning model for prediction of solvation free energies in generic organic solvents. February 28, 2020
Chemistry | Drug Discovery Bayesian semi-supervised learning for uncertainty-calibrated prediction of molecular properties and active learning. December 22, 2019
Chemistry | Computer Science A generalized deep learning approach for local structure identification in molecular simulations. November 26, 2019
Oncology | Pathology Deep learning and 3D-DESI imaging reveal the hidden metabolic heterogeneity of cancer. January 12, 2019