Chemistry | Drug Discovery Exposing the Limitations of Molecular Machine Learning with Activity Cliffs. December 1, 2022
Chemistry | Machine Learning | Quantum Mechanics DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials. December 1, 2022
Chemistry | Environmental Science | Materials Science Axial N Ligand-Modulated Ultrahigh Activity and Selectivity Hyperoxide Activation over Single-Atoms Nanozymes. November 29, 2022
Biochemistry | Biomolecular Modeling | Chemistry Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution. November 23, 2022
Chemistry | Environmental Science A spectral learning path for simultaneous multi-parameter detection of water quality. November 17, 2022
Chemistry | Drug Discovery | Organic Chemistry Transformer-based multitask learning for reaction prediction under low-resource circumstances. November 16, 2022
Chemistry | Computer Science | Material Science Deep convolutional neural networks for generating atomistic configurations of multi-component macromolecules from coarse-grained models. November 15, 2022
Chemistry | Physics Acquisitions with random shim values enhance AI-driven NMR shimming. November 14, 2022
Chemistry | Food Science | Spectroscopy Time-Resolved Laser-Induced Breakdown Spectroscopy for Accurate Qualitative and Quantitative Analysis of Brown Rice Flour Adulteration. November 11, 2022
Chemistry | Material Science Argyrodite configuration determination for DFT and AIMD calculations using an integrated optimization strategy. November 9, 2022
Chemistry | Environmental Science Development of Liquid Chromatographic Retention Index Based on Cocamide Diethanolamine Homologous Series (C()-DEA). November 8, 2022
Chemistry | Material Science | Physics Exact constraints and appropriate norms in machine-learned exchange-correlation functionals. November 8, 2022