Chemistry | Materials Science Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials. October 14, 2022
Chemistry | Materials Science | Nanoscience Deep learning potential of mean force between polymer grafted nanoparticles. October 13, 2022
Chemistry | Drug Discovery | Pharmacology Fast Prediction of Lipophilicity of Organofluorine Molecules: Deep Learning-Derived Polarity Characters and Experimental Tests. October 12, 2022
Chemistry | Machine Learning | Thermodynamics Deep Learning-Based Increment Theory for Formation Enthalpy Predictions. October 11, 2022
Chemistry | Materials Science Machine Learning-Guided Discovery of Ternary Compounds Containing La, P, and Group 14 Elements. October 11, 2022
Artificial Intelligence | Chemistry | Pharmaceuticals Drug Design Using Reinforcement Learning with Graph-Based Deep Generative Models. October 11, 2022
Chemistry | Material Science | Organic Synthesis Machine Learning-Aided Design of Gold Core-Shell Nanocatalysts toward Enhanced and Selective Photooxygenation. October 5, 2022
Chemistry | Machine Learning | Materials Science Calibrating DFT Formation Enthalpy Calculations by Multifidelity Machine Learning. October 3, 2022
Chemistry | Environmental Science Detection of polycyclic aromatic hydrocarbons using a high performance-single particle aerosol mass spectrometer. October 1, 2022
Chemistry | Computer Science Computational prediction of Lee retention indices of polycyclic aromatic hydrocarbons by using machine learning. September 30, 2022
Bioinformatics | Chemistry | Pharmacology A novel hybrid framework for metabolic pathways prediction based on the graph attention network. September 28, 2022
Chemistry | Materials Science A deep learning approach for semantic segmentation of unbalanced data in electron tomography of catalytic materials. September 28, 2022