Chemistry | Machine Learning | Quantum Mechanics DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials. December 1, 2022
Biochemistry | Biomolecular Modeling | Chemistry Temporally Coherent Backmapping of Molecular Trajectories From Coarse-Grained to Atomistic Resolution. November 23, 2022
Biophysics | Chemistry | Computational Chemistry Multireference Generalization of the Weighted Thermodynamic Perturbation Method. November 3, 2022
Chemistry | Machine Learning | Thermodynamics Deep Learning-Based Increment Theory for Formation Enthalpy Predictions. October 11, 2022
Chemistry | Machine Learning | Materials Science Design of Molecules with Low Hole Reorganization Energy Based on a Quarter-Million Molecule DFT Screen: Part 2. September 7, 2022
Other Predicting Experimental Heats of Formation via Deep Learning with Limited Experimental Data. September 2, 2022
Microbiology | Molecular Biology Investigating Carboxysome Morphology Dynamics with a Rotationally Invariant Variational Autoencoder. July 26, 2022
Computational Chemistry Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks. June 24, 2022
Chemistry | Environmental Science Deep Learning-Based Spectral Extraction for Improving the Performance of Surface-Enhanced Raman Spectroscopy Analysis on Multiplexed Identification and Quantitation. April 5, 2022
Chemistry | Machine Learning | Quantum Mechanics A Fragmentation-Based Graph Embedding Framework for QM/ML. August 3, 2021
Chemistry | Materials Science An Efficient Deep Learning Scheme To Predict the Electronic Structure of Materials and Molecules: The Example of Graphene-Derived Allotropes. November 3, 2020