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.
Seniority-based coupled cluster theory
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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.