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/10.26…
Code github.com/grynova-ccc/qu…
#AIforMaterials #QuantumMachineLearning #ChemicalAI
GitHub - grynova-ccc/quantum_periodic_representations: This GitHub repository contains the codes...
This GitHub repository contains the codes supporting the research presented in the article “Representing periodic systems with one-electron integral matrices”. - grynova-ccc/quantum_periodic_repres...
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