Chemistry | Materials Science | Molecular Modeling DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models. August 4, 2022
Chemistry | Materials Science Artificial intelligence inferred microstructural properties from voltage-capacity curves. August 4, 2022
Chemistry Transition State Theory-Inspired Neural Network for Estimating the Viscosity of Deep Eutectic Solvents. August 2, 2022
Chemistry | Computational Biology Insight into the Structure-Odor Relationship of Molecules: A Computational Study Based on Deep Learning. July 31, 2022
Chemistry | Materials Science Informing geometric deep learning with electronic interactions to accelerate quantum chemistry. July 28, 2022
Chemistry | Materials Science The COMPAS Project: A Computational Database of Polycyclic Aromatic Systems. Phase 1: -Condensed Polybenzenoid Hydrocarbons. July 26, 2022
Chemistry | Environmental Science Detecting the sources of chemicals in the Black Sea using non-target screening and deep learning convolutional neural networks. July 25, 2022
Chemistry Low-cost prediction of molecular and transition state partition functions machine learning. July 23, 2022
Chemistry | Quantum computing Exploring Accurate Potential Energy Surfaces via Integrating Variational Quantum Eigensolver with Machine Learning. July 21, 2022
Bioinformatics | Chemistry | Structural Biology IGPRED-MultiTask: A Deep Learning Model to Predict Protein Secondary Structure, Torsion Angles and Solvent Accessibility. July 18, 2022