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physics.chem-ph2026
Coupled-cluster molecular properties across the main group that extrapolate beyond training size
Wenhao He, Xu Chen, Noah Song +10
Coupled-cluster theory defines the accuracy standard for molecular electronic-structure properties but scales too steeply for routine application, whereas density-functional theory…
physics.chem-ph2024
Multi-task learning for molecular electronic structure approaching coupled-cluster accuracy
Hao Tang, Brian Xiao, Wenhao He +6
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML mode…