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Dec 24, 2025 · Artificial Intelligence

Halving Computational Cost: ChemOntology Encodes Human Intuition to Accelerate Reaction Path Searches

The ChemOntology framework from Hokkaido University encodes chemists' intuition into a knowledge‑driven system, dramatically cutting computational cost while improving the clarity and efficiency of reaction‑path searches, as demonstrated on the classic Heck reaction mechanism.