Other Integrated workflows and interfaces for data-driven semi-empirical electronic structure calculations. July 3, 2024
Neurology | Neuromorphic Systems Improvement of volatile switching in scaled silicon nanofin memristor for high performance and efficient reservoir computing. July 2, 2024
Computational Chemistry | Quantum Chemistry Softmax parameterization of the occupation numbers for natural orbital functionals based on electron pairing approaches. June 26, 2024
Materials Science | Physics Ultra-flat bands at large twist angles in group-V twisted bilayer materials. May 20, 2024
Chemistry | Computational Chemistry | Molecular Biology Unveiling interatomic distances influencing the reaction coordinates in alanine dipeptide isomerization: An explainable deep learning approach. May 15, 2024
Bioinformatics | Biophysics | Computational Biology Deep learning path-like collective variable for enhanced sampling molecular dynamics. May 15, 2024
Catalysis | Chemistry | Materials Science Revealing the reconstruction mechanism of AgPd nanoalloys under fluorination based on a multiscale deep learning potential. May 15, 2024
Other Understanding the effect of density functional choice and van der Waals treatment on predicting the binding configuration, loading, and stability of amine-grafted metal organic frameworks. April 24, 2024
Computational Chemistry | Machine Learning | Physical Chemistry Many-body interactions and deep neural network potentials for water. April 8, 2024
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