Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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A neural network LDA functional overfit to water data achieves 1 kcal/mol errors on ionization and atomization energies and matches PBE/B3LYP on WATER27 binding energies after transfer learning from one datum.
Operator shifting, defined by commutation with the local current, is an exact gauge symmetry of quantum statistical mechanics and yields a family of force, hyperforce, product, two-body, and nonequilibrium sum rules.
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
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Overfitting by design: neural network density functionals for water
A neural network LDA functional overfit to water data achieves 1 kcal/mol errors on ionization and atomization energies and matches PBE/B3LYP on WATER27 binding energies after transfer learning from one datum.
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Quantum statistical mechanics: Gauge invariance, operator shifting, hyperdensity functionals, and nonequilibrium sum rules
Operator shifting, defined by commutation with the local current, is an exact gauge symmetry of quantum statistical mechanics and yields a family of force, hyperforce, product, two-body, and nonequilibrium sum rules.