Chemical Engineering | Materials Science Machine learning accelerated high-throughput screening of zeolites for the selective adsorption of xylene isomers. November 25, 2022
Biochemistry | Computer Science Deep learning in single-molecule imaging and analysis: recent advances and prospects. November 9, 2022
Biochemistry | Biophysics | Materials Science Fingerprint-based deep neural networks can model thermodynamic and optical properties of eumelanin DHI dimers. September 13, 2022
Chemistry Low-cost prediction of molecular and transition state partition functions machine learning. July 23, 2022
Other Data-driven discovery of cardiolipin-selective small molecules by computational active learning. June 3, 2022
Bioinformatics | Computational Biology | Pharmacology PIGNet: a physics-informed deep learning model toward generalized drug-target interaction predictions. April 18, 2022
Other Generating 3D molecules conditional on receptor binding sites with deep generative models. March 31, 2022
Chemistry | Materials Science | Physics Multi-fidelity prediction of molecular optical peaks with deep learning. February 25, 2022
Drug Discovery | Pharmacology MGraphDTA: deep multiscale graph neural network for explainable drug-target binding affinity prediction. February 17, 2022
Chemistry | Materials Science Computational and data driven molecular material design assisted by low scaling quantum mechanics calculations and machine learning. December 15, 2021