Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models
In this study, we introduce a unified neural network architecture, the Deep Equilibrium
Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep …
Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep …
Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning
In recent years, machine learning has demonstrated impressive capability in handling
molecular science tasks. To support various molecular properties at scale, machine learning …
molecular science tasks. To support various molecular properties at scale, machine learning …