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cs.LG2024
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning
Yuxuan Ren, Dihan Zheng, Chang Liu +7
In recent years, machine learning has demonstrated impressive capability in handling molecular science tasks. To support various molecular properties at scale, machine learning mod…
cs.LG2024★ 1 cited
Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models
Zun Wang, Chang Liu, Nianlong Zou +5
In this study, we introduce a unified neural network architecture, the Deep Equilibrium Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep Equilibrium Mode…