Chemistry | Materials Science | Quantum Mechanics RotNet: A Rotationally Invariant Graph Neural Network for Quantum Mechanical Calculations. September 20, 2023
Artificial Intelligence | Chemistry | Data extraction ReactionDataExtractor 2.0: A Deep Learning Approach for Data Extraction from Chemical Reaction Schemes. September 20, 2023
Chemistry | Drug Discovery RPBP: Deep Retrosynthesis Reaction Prediction Based on Byproducts. September 19, 2023
Chemistry | Materials Science Novel Triangulenes: Computational Investigations of Energy Thresholds for Photocatalytic Water Splitting. September 17, 2023
Artificial Intelligence | Chemistry | Natural Language Processing Deep learning-based automatic action extraction from structured chemical synthesis procedures. September 14, 2023
Chemistry | Quantum Chemistry Treating Semiempirical Hamiltonians as Flexible Machine Learning Models Yields Accurate and Interpretable Results. September 14, 2023
Chemistry | Geology RamanCMP: A Raman spectral classification acceleration method based on lightweight model and model compression techniques. September 14, 2023
Chemistry | Materials Science | Semiconductor Physics CEEM: a Chemically Explainable Deep Learning Platform for Identifying Compounds with Low Effective Mass. September 13, 2023
Chemistry | Food Science Classification of Food Additives Using UV Spectroscopy and One-Dimensional Convolutional Neural Network. September 9, 2023
Chemistry | Computer Science | Materials Science Design of New Inorganic Crystals with the Desired Composition Using Deep Learning. September 8, 2023
Bioinformatics | Chemistry | Drug Discovery Exploring chemical space for lead identification by propagating on chemical similarity network. September 8, 2023
Chemistry | Materials Science | Physics Rapid and Accurate Prediction of the Axial Magnetic Anisotropy in Cobalt(II) Complexes Using a Machine-Learning Approach. September 7, 2023