A graph neural network trained on H4 and H6 predicts optimized orbitals for larger unseen H8-H12 systems with O(10-100) milli-Hartree energy errors and provides effective warm-starts for VQE optimization.
Quantum orbital-optimized unitary cou- pled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents?
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A Transferable Machine Learning Approach to Predict Optimized Orbitals for Electronic Structure Problems
A graph neural network trained on H4 and H6 predicts optimized orbitals for larger unseen H8-H12 systems with O(10-100) milli-Hartree energy errors and provides effective warm-starts for VQE optimization.