most citedMulti-GPU Approach for Training of Graph ML Models on large CFD Meshes

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physics.chem-ph2026

Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC

Franz Pöschel, Johann Pototschnig, Frederick Stein +6

Machine-learned exchange--correlation (XC) functionals offer a route to improve Kohn--Sham density-functional theory without incurring the cost of explicitly correlated electronic-…