Chemistry | Computer Science | Materials Science Deep learning-based recommendation system for metal-organic frameworks (MOFs). July 12, 2024
Other Predicting small molecules solubility on endpoint devices using deep ensemble neural networks. April 19, 2024
Chemoinformatics Recent advances in the self-referencing embedded strings (SELFIES) library. November 28, 2023
Chemistry | Materials Science Go with the flow: deep learning methods for autonomous viscosity estimations. November 28, 2023
Catalysis | Chemical Engineering | Material Science Designing catalysts with deep generative models and computational data. A case study for Suzuki cross coupling reactions. June 14, 2023
Chemistry | Materials Science | Nanotechnology DeepStruc: towards structure solution from pair distribution function data using deep generative models. February 17, 2023
Artificial Intelligence | Chemistry | Computer Science Parallel tempered genetic algorithm guided by deep neural networks for inverse molecular design. September 13, 2022
Chemistry | Computer Science | Materials Science Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces. September 13, 2022
Computational Chemistry | Physics NewtonNet: a Newtonian message passing network for deep learning of interatomic potentials and forces. June 30, 2022
Chemistry | Computational Chemistry Reaction classification and yield prediction using the differential reaction fingerprint DRFP. May 6, 2022