Bioinformatics | Chemistry | Computational Biology Enhanced sampling in explicit solvent by deep learning module in FSATOOL. May 16, 2023
Agriculture | Chemistry | Food Science Surface-enhanced Raman spectroscopy charged probes under inverted superhydrophobic platform for detection of agricultural chemicals residues in rice combined with lightweight deep learning network. May 13, 2023
Bioinformatics | Chemistry | Metabolomics Contrastive Learning-Based Embedder for the Representation of Tandem Mass Spectra. May 12, 2023
Chemistry | Pharmacology An Interpretable Multitask Framework BiLAT Enables Accurate Prediction of Cyclin-Dependent Protein Kinase Inhibitors. May 12, 2023
Analytical Chemistry | Chemistry | Environmental Science A Comprehensive Review on the Excitation-Emission Matrix Fluorescence Spectroscopic Characterization of Petroleum-Containing Substances: Principles, Methods, and Applications. May 8, 2023
Chemistry | Computational Chemistry | Machine Learning Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. May 3, 2023
Chemistry | Computer Science Molecular Identification from AFM Images Using the IUPAC Nomenclature and Attribute Multimodal Recurrent Neural Networks. May 1, 2023
Chemistry | Materials Science Improving molecular representation learning with metric learning-enhanced optimal transport. May 1, 2023
Chemistry | Materials Science | Physics Computational design of magnetic molecules and their environment using quantum chemistry, machine learning and multiscale simulations. April 28, 2023
Chemistry | Materials Science Fast uncertainty estimates in deep learning interatomic potentials. April 27, 2023
Chemistry | Materials Science Deconvoluting Kinetic Rate Constants of Catalytic Substrates from Scanning Electrochemical Approach Curves with Artificial Neural Networks. April 24, 2023
Chemistry | Energy Storage Systems Electrochemical Imaging of Interfaces in Energy Storage via Scanning Probe Methods: Techniques, Applications, and Prospects. April 17, 2023