Radiology Using deep learning to accelerate magnetic resonance measurements of molecular exchange. August 7, 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
Chemistry | Materials Science | Physics Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics. July 10, 2023
Materials Science | Physics A deep learning approach to the measurement of long-lived memory kernels from generalized Langevin dynamics. June 27, 2023
Other Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning. June 1, 2023
Molecular Dynamics Simulations Deep learning collective variables from transition path ensemble. May 22, 2023
Materials Science | Mechanical Engineering An accurate interatomic potential for the TiAlNb ternary alloy developed by deep neural network learning method. May 22, 2023
Other Deep ensembles vs committees for uncertainty estimation in neural-network force fields: Comparison and application to active learning. May 22, 2023
Chemistry | Computational Chemistry Efficient analytical gradients of property-based diabatic states: Geometry optimizations for localized holes. May 22, 2023
Chemistry NMR spectrum prediction for dynamic molecules by machine learning: A case study of trefoil knot molecule. May 17, 2023