A. Cangi

MANDALA: An E(3)-Equivariant Graph Neural Network Framework for Learning Electronic-Structure Operators with Observable Guidance

Mandala is a modular software framework for learning block-sparse electronic-structure matrices with E(3)-equivariant graph neural networks that connects electronic-structure learning and observable-guided modeling while retaining a representation tied to quantum-mechanical operators rather than only scalar or vector targets as in MLIPs.