Microsoft Research Releases Skala: a Deep-Learning Exchange–Correlation Functional Targeting Hybrid-Level Accuracy at Semi-Local Cost

Microsoft Research Releases Skala: a Deep-Learning Exchange–Correlation Functional Targeting Hybrid-Level Accuracy at Semi-Local Cost

TL;DR: Skala is a deep-learning exchange–correlation functional for Kohn–Sham Density Functional Theory (DFT) that targets hybrid-level accuracy at semi-local cost, reporting MAE ≈ 1.06 kcal/mol on W4-17 (0.85 on the single-reference subset) and WTMAD-2 ≈ 3.89 kcal/mol on GMTKN55; evaluations use a fixed D3(BJ) dispersion correction. It is positioned for main-group molecular chemistry today, with transition metals and periodic systems slated as …