Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
How accurate are dft forces? unexpectedly large uncertainties in molecular datasets
3 Pith papers cite this work. Polarity classification is still indexing.
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UNVERDICTED 3representative citing papers
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.
This perspective article develops a definition of foundational MLIPs and poses six open questions that the authors believe will define future research in machine-learned interatomic potentials.
citing papers explorer
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Force-Aware Neural Tangent Kernels for Scalable and Robust Active Learning of MLIPs
Force-aware Neural Tangent Kernels combined with chunked acquisition provide scalable and distribution-robust active learning for MLIPs, outperforming baselines on OC20 and remaining competitive on other benchmarks.
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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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Six Open Questions in Machine-Learned Interatomic Potential Foundation Models
This perspective article develops a definition of foundational MLIPs and poses six open questions that the authors believe will define future research in machine-learned interatomic potentials.