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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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.