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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 | Molecular Biology Explainable uncertainty quantifications for deep learning-based molecular property prediction. February 4, 2023
Chemistry | Materials Science General Graph Neural Network-Based Model To Accurately Predict Cocrystal Density and Insight from Data Quality and Feature Representation. February 3, 2023
Chemistry | Materials Science | Neural Networks Learning local equivariant representations for large-scale atomistic dynamics. February 3, 2023
Chemistry | Drug Discovery Graph Neural Tree: A novel and interpretable deep learning-based framework for accurate molecular property predictions. February 3, 2023
Chemistry | Drug Discovery | Pharmacology Attention-Based Graph Neural Network for Molecular Solubility Prediction. January 30, 2023
Biochemistry | Chemistry Automatic classification of signal regions in H Nuclear Magnetic Resonance spectra. January 30, 2023
Analytical Chemistry | Chemistry | Machine Learning | sensor technology Explainable Deep Learning-Assisted Photochromic Sensor for β-Lactam Antibiotic Identification. January 30, 2023
Chemistry | Pharmaceutical Sciences Combining Group-Contribution Concept and Graph Neural Networks Toward Interpretable Molecular Property Models. January 30, 2023
Chemistry | Deep Learning | Materials Science MOFormer: Self-Supervised Transformer Model for Metal-Organic Framework Property Prediction. January 27, 2023