A Transformer-based learning-to-rank model for selected configuration interaction achieves chemical accuracy with substantially fewer determinants than prior classification or regression baselines across tested molecules.
Machine Learning Assisted Selective Configuration Interaction for Accurate Ground and Excited State Calculations , volume =
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Learning to Rank for Selected Configuration Interaction
A Transformer-based learning-to-rank model for selected configuration interaction achieves chemical accuracy with substantially fewer determinants than prior classification or regression baselines across tested molecules.