Chemical Engineering | Materials Science Development of NaCl-MgCl-CaCl Ternary Salt for High-Temperature Thermal Energy Storage Using Machine Learning. December 21, 2023
Bioinformatics | Biophysics | Structural Biology Interpreting Molecular Dynamics Forces as Deep Learning Gradients Improves Quality Of Predicted Protein Structures. December 17, 2023
Bioinformatics | Computational Biology Adaptive Sampling Methods for Molecular Dynamics in the Era of Machine Learning. December 11, 2023
Bioinformatics | Drug Discovery | Pharmacology A Molecular Generative Model of COVID-19 Main Protease Inhibitors Using Long Short-Term Memory-Based Recurrent Neural Network. December 6, 2023
Biochemistry | Oncology | Pharmacology A hybrid energy-based and AI-based screening approach for the discovery of novel inhibitors of JAK3. October 27, 2023
Pharmacology | Virology De novo design of bioactive phenol and chromone derivatives for inhibitors of Spike glycoprotein of SARS-CoV-2 in silico. August 17, 2023
Bioinformatics | Chemistry | Computational Biology Computational prediction of ω-transaminase selectivity by deep learning analysis of molecular dynamics trajectories. August 2, 2023
Biochemistry | Biophysics Deep Boosted Molecular Dynamics (DBMD): Accelerating molecular simulations with Gaussian boost potentials generated using probabilistic Bayesian deep neural network. April 10, 2023
Other Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. March 1, 2023
Cheminformatics | Computer-Aided Drug Discovery SDEGen: learning to evolve molecular conformations from thermodynamic noise for conformation generation. February 16, 2023
Biophysics | Computational Biology DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling. January 31, 2023
Chemistry | Fuel Cell Technology | Material Science Deep Learning to Reveal the Distribution and Diffusion of Water Molecules in Fuel Cell Catalyst Layers. January 18, 2023