Biophysics | Chemistry Comparing ANI-2x, ANI-1ccx neural networks, force field, and DFT methods for predicting conformational potential energy of organic molecules. May 23, 2024
Bioinformatics | Biomedical Engineering | Nanoengineering Nanoinformatics based insights into the interaction of blood plasma proteins with carbon based nanomaterials: Implications for biomedical applications. March 6, 2024
Artificial Intelligence | Food Science High-throughput analysis of hazards in novel food based on the density functional theory and multimodal deep learning. January 24, 2024
Engineering | Materials Science | Physics Ferroelectric Domain and Switching Dynamics in Curved InSe: First-Principles and Deep Learning Molecular Dynamics Simulations. November 15, 2023
Catalysis | Chemistry | Electrochemistry | Materials Science Data-Driven Discovery of Graphene-Based Dual-Atom Catalysts for Hydrogen Evolution Reaction with Graph Neural Network and DFT Calculations. February 6, 2023
Chemistry | Computational Science | Materials Science Graph network based deep learning of bandgaps. October 23, 2021
Chemistry | Materials Science | Physics Fast and stable deep-learning predictions of material properties for solid solution alloys. November 17, 2020