Infusing Self-Consistency into Density Functional Theory Hamiltonian Prediction via Deep Equilibrium Models

Z Wang, C Liu, N Zou, H Zhang, X Wei, L Huang… - arXiv preprint arXiv …, 2024 - arxiv.org
In this study, we introduce a unified neural network architecture, the Deep Equilibrium
Density Functional Theory Hamiltonian (DEQH) model, which incorporates Deep …

Physical Consistency Bridges Heterogeneous Data in Molecular Multi-Task Learning

Y Ren, D Zheng, C Liu, P Jin, Y Shi, L Huang… - arXiv preprint arXiv …, 2024 - arxiv.org
In recent years, machine learning has demonstrated impressive capability in handling
molecular science tasks. To support various molecular properties at scale, machine learning …