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energy-decomposition-analysis

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AI4OrgChem

CCcolab / AI4OrgChem

AI4S Agent assessing 14 organic-chemistry propositions with independent computation, layered evidence, and explicit scope boundaries.

reproducible-research computational-chemistry symbolic-regression quantum-chemistry conjugation mace organic-chemistry electronic-structure scientific-machine-learning aromaticity ai-for-science nequip pysr ai4s localized-molecular-orbitals energy-decomposition-analysis

Updated Sep 14, 2026
Python

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