In plain words: Instead of solving the quantum equations, it runs a cheap approximate calculation and feeds the resulting atom-and-electron patterns into a graph network that respects molecular symmetry. It matches the accuracy of the expensive standard on drug-like molecules at about a thousandth of the cost.
Abstract · OrbNet: Deep Learning for Quantum Chemistry Using Symmetry-Adapted Atomic-Orbital Features
We introduce a machine learning method in which energy solutions from the Schrodinger equation are predicted using symmetry adapted atomic orbitals features and a graph neural-network architecture. \textsc{OrbNet} is shown to outperform existing methods in terms of learning efficiency and transferability for the prediction of density functional theory results while employing low-cost features that are obtained from semi-empirical electronic structure calculations. For applications to datasets of drug-like molecules, including QM7b-T, QM9, GDB-13-T, DrugBank, and the conformer benchmark dataset of Folmsbee and Hutchison, \textsc{OrbNet} predicts energies within chemical accuracy of DFT at a computational cost that is thousand-fold or more reduced.
Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar, Frederick R. Manby, Thomas F. Miller
arXiv:2007.08026 · physics.chem-ph, cs.LG · submitted Jul 15, 2020 · updated Jan 18, 2022
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