Bipartite Cholesky Graph Networks from density-fitted ERI decomposition achieve 0.0296 Ha in-distribution MAE on six diatomic molecules under FCI reference, outperforming compressed-integral baselines, with generalization tied to orbital environment similarity.
Zhuoran Qiao, Matthew Welborn, Animashree Anandkumar, Frederick R Manby, and Thomas F Miller III
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Bipartite Cholesky Graph Networks for Many-Body Quantum Chemistry
Bipartite Cholesky Graph Networks from density-fitted ERI decomposition achieve 0.0296 Ha in-distribution MAE on six diatomic molecules under FCI reference, outperforming compressed-integral baselines, with generalization tied to orbital environment similarity.