Chemistry | Computer Science | Materials Science Simulations of disordered matter in 3D with the morphological autoregressive protocol (MAP) and convolutional neural networks. January 8, 2024
Chemistry | Molecular Biology Learned mappings for targeted free energy perturbation between peptide conformations. December 21, 2023
Computational Chemistry | Machine Learning Variational principle to regularize machine-learned density functionals: The non-interacting kinetic-energy functional. November 16, 2023
Materials Science | Nanotechnology | Physics From abĀ initio to continuum: Linking multiple scales using deep-learned forces. November 10, 2023
Chemistry | Materials Science Exploring the impact of ions on oxygen K-edge X-ray absorption spectroscopy in NaCl solution using the GW-Bethe-Salpeter-equation approach. November 1, 2023
Computational Chemistry | Material Science KineticNet: Deep learning a transferable kinetic energy functional for orbital-free density functional theory. October 13, 2023
Computational Chemistry | Quantum Physics DeepQMC: An open-source software suite for variational optimization of deep-learning molecular wave functions. September 6, 2023
Chemistry | Materials Science | Quantum Mechanics Construct exchange-correlation functional via machine learning. September 6, 2023
Chemistry | Materials Science | Physics Neural network predicts ion concentration profiles under nanoconfinement. September 1, 2023
Condensed-Matter Physics | Materials Science Persistent homology-based descriptor for machine-learning potential of amorphous structures. August 22, 2023
Other Graph neural networks classify molecular geometry and design novel order parameters of crystal and liquid. August 8, 2023
Chemistry | Materials Science | Physics Local structure, thermodynamics, and melting of boron phosphide at high pressures by deep learning-driven abĀ initio simulations. August 8, 2023