Chemistry | Computational Chemistry | Photophysics Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning. July 16, 2022
Chemistry | Materials Science | Physics E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials. July 16, 2022
Chemistry | Engineering | Food Science An Integrated Food Freshness Sensor Array System Augmented by a Metal-Organic Framework Mixed-Matrix Membrane and Deep Learning. July 14, 2022
Chemistry | Computational Chemistry Machine Learning of Coupled Cluster (T)-Energy Corrections via Delta (Δ)-Learning. July 11, 2022
Chemistry | Engineering | Material Science | Physics Electron-Volt Fluctuation of Defect Levels in Metal Halide Perovskites on a 100 ps Time Scale. June 30, 2022
Chemistry A deep learning model designed for Raman spectroscopy with a novel hyperparameter optimization method. June 30, 2022
Chemistry | Drug Discovery | Pharmaceutical Sciences Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions. June 27, 2022
Bioinformatics | Chemistry | Machine Learning A graph neural network approach for molecule carcinogenicity prediction. June 27, 2022
Chemistry | Environmental Science Application of machine learning methods for rapid fluorescence-based detection of naphthenic acids and phenol in natural surface waters. June 27, 2022
Chemistry | Data Science | Spectroscopy Deep Learning-Based Method for Compound Identification in NMR Spectra of Mixtures. June 24, 2022