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This is a In Vitro Study study.

An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features

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The algorithm achieves a 97% success rate in reproducing reaction outcomes from established sources.
Based on electronic structure theory, it autonomously assesses reactivity and generates trial reaction coordinates.
The exploration workflow is implemented in a self-developed package called aRST, streamlining reaction evaluations.
This method significantly reduces manual effort in chemical reaction exploration, implying wider applications in computational chemistry.

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Automated algorithm explores reactions in bimolecular chemistry, suggesting improvements in efficiency and reliability.

Chen et al. (2025) studied this question.

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