Condensed-Matter Physics | Materials Science Persistent homology-based descriptor for machine-learning potential of amorphous structures. August 22, 2023
Biology | Chemistry | Material Science | Physics DeePMD-kit v2: A software package for deep potential models. August 1, 2023
Other Transferability evaluation of the deep potential model for simulating water-graphene confined system. July 31, 2023
Other Routine Molecular Dynamics Simulations Including Nuclear Quantum Effects: From Force Fields to Machine Learning Potentials. March 1, 2023
Chemistry | Machine Learning | Quantum Mechanics DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials. December 1, 2022
Biophysics | Chemistry | Computational Chemistry Multireference Generalization of the Weighted Thermodynamic Perturbation Method. November 3, 2022
Chemistry | Computer Science | Materials Science Long-range dispersion-inclusive machine learning potentials for structure search and optimization of hybrid organic-inorganic interfaces. September 13, 2022
Bioinformatics | Computational Chemistry TorchMD: A Deep Learning Framework for Molecular Simulations. March 17, 2021
Chemistry | Computer Science | Materials Science Less is more: Sampling chemical space with active learning. July 1, 2018