README.md

metadata

title: ALFABET BDE Predictor
emoji: ⚗️
colorFrom: blue
colorTo: green
sdk: docker
app_port: 7860
pinned: false
short_description: A machine-Learning derived, Fast, Accurate BDE Tool

Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost.
St. John, Guan, Kim, Kim & Paton, Nat Commun 11, 2328 (2020)

Quantum chemical calculations for over 200,000 organic radical species and 40,000 associated closed-shell molecules. St. John, Guan, Kim, Etz, Kim & Paton Sci Data 7, 244 (2020)

Expansion of Bond Dissociation Prediction with Machine Learning to Medicinally and Environmentally Relevant Chemical Space. Sowndarya, Kim, Kim, St. John, Paton, R. S Digit. Discov. 2, 1900 (2023)