Preprint alert!
We show that representations based on one-electron integrals, eg the kinetic energy matrix, can effectively predict materials properties.
Preprint chemrxiv.org/doi/full/10....
Code github.com/grynova-ccc/...
#AIforMaterials #QuantumMachineLearning #ChemicalAI

Tuesday Session - Keynote Lecture by Prof. Pier Luigi Gentili, from Università degli Studi di Perugia (Italy). On chemical AI in the limelight: the contribution of photochromic materials.
#chemicalAI #photochromism #smartmaterials #bioscoperesearchgroup @laqv-requimte.bsky.social