Chemistry | Computational Chemistry | Materials Science Effects of orbital angles on the modeling of conjugated systems with curvature. November 7, 2022
Chemistry | Spectroscopy Quantitative analysis of near infrared spectroscopic data based on dual-band transformation and competitive adaptive reweighted sampling. November 4, 2022
Catalysis | Chemistry | Materials Science Metal Affinity of Support Dictates Sintering of Gold Catalysts. November 3, 2022
Biophysics | Chemistry | Computational Chemistry Multireference Generalization of the Weighted Thermodynamic Perturbation Method. November 3, 2022
Chemistry | Data Science Deep insights into the viscosity of deep eutectic solvents by an XGBoost-based model plus SHapley Additive exPlanation. November 3, 2022
Chemistry | Materials Science Eu(III) Functionalized Crystalline Polyimide Hydrogel Film as a Multifunctional Platform for Consecutive Sensing of Spermine and Copper Ions. November 2, 2022
Chemistry | Machine Learning | Molecular Modeling Capturing the potential energy landscape of large size molecular clusters from atomic interactions up to a 4-body system using deep learning. November 2, 2022
Chemistry | Pharmaceutical Sciences Raman spectral classification algorithm of cephalosporin based on VGGNeXt. November 2, 2022
Artificial Intelligence | Chemistry | Materials Science Interpretable Graph Transformer Network for Predicting Adsorption Isotherms of Metal-Organic Frameworks. November 1, 2022
Chemistry | Pharmaceutical Sciences Cocrystal Prediction of Bexarotene by Graph Convolution Network and Bioavailability Improvement. October 30, 2022
Chemistry | Environmental Science A Deep Learning Approach to Organic Pollutants Classification Using Voltammetry. October 30, 2022
Bioinformatics | Chemistry | Pharmacology A multi-task FP-GNN framework enables accurate prediction of selective PARP inhibitors. October 29, 2022