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Workshop: Differentiable Programming Workshop

Generalizability of density functionals learned from differentiable programming on weakly correlated spin-polarized systems

Bhupalee Kalita · Ryan Pederson · Li Li · kieron burke


Kohn-Sham regularizer (KSR) is a machine learning approach that optimizes a physics-informed exchange-correlation functional within a differentiable Kohn-Sham density functional theory framework. We evaluate the generalizability of KSR by training on atomic systems and testing on molecules at equilibrium. We propose a spin-polarized version of KSR with local, semilocal, and nonlocal approximations for the exchange-correlation functional. The generalization error from our semilocal approximation is comparable to other differentiable approaches. Our nonlocal functional outperforms any existing machine learning functionals by predicting the ground-state energies of the test systems with a mean absolute error of 2.7 milli-Hartrees.