Chemistry | Energy Storage | Materials Science High-Dimensional Neural Network Potential for Liquid Electrolyte Simulations. September 26, 2022
Chemistry | Materials Science | Physics Unveiling two-dimensional magnesium hydride as a hydrogen storage material a generative adversarial network. September 22, 2022
Biology | Chemistry | Pharmacology FP-GNN: a versatile deep learning architecture for enhanced molecular property prediction. September 20, 2022
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
Chemistry | Materials Science Interpretable Deep Learning Model for Analyzing the Relationship between the Electronic Structure and Chemisorption Property. September 9, 2022
Chemistry | Machine Learning | Materials Science Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2. September 7, 2022
Bioinformatics | Chemistry | Pharmacology ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery. September 6, 2022
Chemistry From theory to experiment: transformer-based generation enables rapid discovery of novel reactions. September 2, 2022
Bioinformatics | Chemistry | Drug Discovery On modeling and utilizing chemical compound information with deep learning technologies: A task-oriented approach. September 2, 2022
Chemistry | Materials Science A Deep Learning Framework Discovers Compositional Order and Self-Assembly Pathways in Binary Colloidal Mixtures. August 29, 2022
Chemistry | Data Science | Spectroscopy Baseline correction using a deep-learning model combining ResNet and UNet. August 24, 2022