Bioinformatics | Molecular Biology Exploring the Transferability of Replica Exchange Structure Reservoirs to Accelerate Generation of Ensembles for Alternate Hamiltonians or Protein Mutations. March 2, 2023
Other Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. March 1, 2023
Biophysics | Computational Biology DeepWEST: Deep Learning of Kinetic Models with the Weighted Ensemble Simulation Toolkit for Enhanced Sampling. January 31, 2023
Chemistry | Pharmacology QDπ: A Quantum Deep Potential Interaction Model for Drug Discovery. January 25, 2023
Biochemistry | Molecular Dynamics Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces. January 20, 2023
Chemistry | Machine Learning Multitask Deep Ensemble Prediction of Molecular Energetics in Solution: From Quantum Mechanics to Experimental Properties. January 6, 2023
Chemistry | Materials Science Modeling Chemical Reactions in Alkali Carbonate-Hydroxide Electrolytes with Deep Learning Potentials. October 14, 2022
Bioinformatics | Computational Biology | Structural Biology Construction of a Deep Neural Network Energy Function for Protein Physics. August 8, 2022
Chemistry | Materials Science | Molecular Modeling DP Compress: A Model Compression Scheme for Generating Efficient Deep Potential Models. August 4, 2022
Chemistry | Computational Chemistry | Photophysics Reconstruction of Nuclear Ensemble Approach Electronic Spectra Using Probabilistic Machine Learning. July 16, 2022
Bioinformatics | Computational Chemistry | Molecular Biology A Fast and Interpretable Deep Learning Approach for Accurate Electrostatics-Driven p Predictions in Proteins. July 15, 2022