2 papers
cs.LG2025
Self-Refining Training for Amortized Density Functional Theory
Majdi Hassan, Cristian Gabellini, Hatem Helal +2
Density Functional Theory (DFT) allows for predicting all the chemical and physical properties of molecular systems from first principles by finding an approximate solution to the…
cs.LG2024
MESS: Modern Electronic Structure Simulations
Hatem Helal, Andrew Fitzgibbon
Electronic structure simulation (ESS) has been used for decades to provide quantitative scientific insights on an atomistic scale, enabling advances in chemistry, biology, and mate…