ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
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2026 2verdicts
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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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ReactionAtlas: Ab origine exploration of chemical reaction networks with machine learning
ReactionAtlas is an iterative ML framework that proposes candidate reactions from seed molecules, filters them with an ML force field for valid transition states, and grows a network of ~47,000 reactions among ~12,000 compounds up to C4 in pre-biotic chemistry.
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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.