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most citedMP2 Is Not Good Enough: Transfer Learning ML Models for Accurate VPT2 Frequencies

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physics.chem-ph2026

Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate

Chen Qu, Paul L. Houston, Qi Yu +5

There has been a veritable explosion of methods and software to perform machine-learned regression on datasets of electronic energies and forces to develop high-dimensional machine…