Tag: DFT

All the articles with the tag "DFT".

• Calibrated Uncertainty for DFT HOMO-LUMO Gap Prediction, and What Active Learning Did (and Didn't) Add

  26 Oct, 2026

  A 6-model PaiNN ensemble with Δ-learning and conformal intervals predicts HOMO-LUMO gaps at 0.131 eV MAE. We also report two negative results: uncertainty-guided active learning and model-based dataset curation did not beat random selection in our setup.