Chemistry | Molecular Dynamics Implementation and Validation of an OpenMM Plugin for the Deep Potential Representation of Potential Energy. February 10, 2024
Biology | Chemistry | Molecular Dynamics An Efficient Path Classification Algorithm Based on Variational Autoencoder to Identify Metastable Path Channels for Complex Conformational Changes. June 29, 2023
Biochemistry | Molecular Dynamics Flow-Matching: Efficient Coarse-Graining of Molecular Dynamics without Forces. January 20, 2023
Computational Chemistry | Molecular Dynamics DeepCV: A Deep Learning Framework for Blind Search of Collective Variables in Expanded Configurational Space. November 29, 2022
Bioinformatics | Computational Biology | Molecular Dynamics An Interpretable Convolutional Neural Network Framework for Analyzing Molecular Dynamics Trajectories: a Case Study on Functional States for G-Protein-Coupled Receptors. March 8, 2022
Chemistry | Molecular Dynamics Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method. November 9, 2021