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MBERA: Multi-Branch Evolutionary Retrosynthesis Algorithm
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DOI：10.1016/j.swevo.2026.102374.png)
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Abstract
En 中文
Multi-step retrosynthetic planning remains challenging due to the inherent multi-branch structure of real chemical syntheses, where multiple precursor sets may be coordinated. Existing search algorithms operate primarily on single root-to-leaf trajectories, making them ill-suited for reactions requiring parallel decomposition. To address this limitation, we propose a multi-branch evolutionary algorithm, a discrete evolutionary formulation designed specifically for multi-precursor retrosynthesis. It introduces a multi-branch genome encoding that captures different branch reactant expansions, enabling efficient navigation of combinatorial route spaces. A branch genetic operator further supports coordinated crossover and mutation across precursor paths. Across representative molecules, multi-branch evolutionary algorithm reduces single-step model calls by 70%–95% compared with classical tree-search algorithms and by more than 98% on the most challenging cases. The method exhibits stable behavior across different solution requirements and delivers improvements over established retrosynthetic search techniques.
Keywords:
Multi-step retrosynthesis
Multi-branch genome encoding
Evolutionary algorithm
Retrosynthetic planning
Combinatorial route space
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