Chemical analysis of proteins
Oxidation-state classification from K-edge XANES across 8 transition metals: 1D-CNN ensemble + temperature scaling + per-element GBDT/stack comparison.
Bond Order Scaling Law: 100% accurate molecular vs crystalline prediction for binary compounds. Cascade classifier L4→L5→L6 covering 76K JARVIS-DFT materials. No DFT required.
Add a description, image, and links to the oxidation-state topic page so that developers can more easily learn about it.
To associate your repository with the oxidation-state topic, visit your repo's landing page and select "manage topics."