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#graph neural networks Open access Aug 2026

STOKES-DOT/GradTDDFT: GradTDDFT v1.1.0

GradTDDFT v1.1.0 GradTDDFT v1.1.0 provides a JAX-based framework for differentiable DFT, TDA/TDDFT, and neural exchange-correlation functional training. Highlights PySCF-aligned numerical grids: The standalone JAX grid now matches PySCF-style Lebedev quadrature, Treutler–Ahlrichs radial grids, NWChem pruning, and Becke...

Jiao Yuan · 0 citations

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