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.
Manby, and Thomas F
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
UniField fuses discrete atomic graphs with continuous electron density fields via RBF guidance in an SE(3)-equivariant multimodal model, reporting new SOTA results on QM9-ED, QMugs-ED, and ED5-OE benchmarks with gains up to 37%.
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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.
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UniField: RBF-Guided Electron Density Fusion for Enhanced Molecular Representations
UniField fuses discrete atomic graphs with continuous electron density fields via RBF guidance in an SE(3)-equivariant multimodal model, reporting new SOTA results on QM9-ED, QMugs-ED, and ED5-OE benchmarks with gains up to 37%.