Other Ab Initio Characterization of the CO-Water Interface Using Unsupervised Machine Learning for Dimensionality Reduction. June 3, 2024
Chemistry | Computer Science | Physics Quasi-Classical Trajectory Calculation of Rate Constants Using an Ab Initio Trained Machine Learning Model (aML-MD) with Multifidelity Data. April 20, 2024
Computational Science | Materials Science Deep-learning density functional theory Hamiltonian for efficient ab initio electronic-structure calculation. January 4, 2024
Materials Science | Nanotechnology | Physics From abĀ initio to continuum: Linking multiple scales using deep-learned forces. November 10, 2023
Chemistry | Materials Science An Efficient Approach to Large-Scale Ab Initio Conformational Energy Profiles of Small Molecules. December 11, 2022
Other Ab-initio Membrane Protein Amphipathic Helix Structure Prediction Using Deep Neural Networks. October 7, 2020