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Chemistry | Materials Science | Physics Development and Validation of Versatile Deep Atomistic Potentials for Metal Oxides. January 9, 2023
Chemistry | Machine Learning | Materials Science Deep learning strategies for addressing issues with small datasets in 2D materials research: Microbial Corrosion. January 9, 2023
Biochemistry | Chemistry | Environmental Science Hydrolysis Mechanism of Carbamate Methomyl by a Novel Esterase PestE: A QM/MM Approach. January 8, 2023
Chemistry | Machine Learning Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties. January 6, 2023
Chemistry | Pharmacy Towards Exploring Large Molecular Space: An Efficient Chemical Genetic Algorithm. January 3, 2023
Chemistry | Materials Science | Physics Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF-NaF-ZrF Molten Salt. January 2, 2023
Chemistry | Drug design Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors. December 27, 2022
Biochemistry | Chemistry Deconvolution of 1D NMR spectra: A deep learning-based approach. December 23, 2022
Chemistry | Materials Science Electron energy loss spectroscopy database synthesis and automation of core-loss edge recognition by deep-learning neural networks. December 23, 2022