2026
Coupled Cluster con MoLe: Molecular Orbital Learning for Neural Wavefunctions
Luca Anthony Thiede, Abdulrahman Aldossary, Andreas Burger, Jorge Campos-Gonzalez-Angulo, Alex Zook, Melisa Alkan +5
ICML 2026poster
Density functional theory (DFT) is the most widely used method for calculating molecular properties; however, its accuracy is often insufficient for quantitative predictions. Coupled cluster (CC) theory is the most successful method for achieving accuracy beyond DFT and predicting properties that cl…