Articles

All published research articles.

• 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.

• Physics-Guided Lattice Energy Prediction with Target-Quantile Scaffold Cross-Validation

  20 Sep, 2026

  We benchmark a 2,243-dimensional Pure Physics Neural Network against random and Bemis-Murcko scaffold splits on 23,496 organic compounds, demonstrating a 14.1% R² generalization drop under OOD scaffold shift and establishing scale-invariant nMAE evaluation.

• From 29% to 96.7% ROC-AUC: How ESM-2 Language Model Fixes Topological Memorization in Drug-Target Graph Networks

  30 Aug, 2026

  We benchmark an ESM-2 + Inductive KNN protein language model architecture against traditional 3-mer counting baselines across 4 rigorous OOD splits, demonstrating +39.6% ROC-AUC gains on unseen target proteins and +67.1% on holdout disease categories.