Alexandrova Lab (@alexandrovalab.bsky.social)

Hot off the press: Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes, now out in @digital-discovery.rsc.org! 👉 doi.org/10.1039/D5DD... #compchem #chemsky #compchemsky

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Multi-level QTAIM-enriched graph neural networks for resolving properties of transition metal complexes Here we evaluate the robustness and utility of quantum mechanical descriptors for machine learning with transition metal complexes. We utilize ab initio information from the quantum theory of atoms-in... https://doi.org/10.1039/D5DD00220F