From Feasible to Practical: Pareto-Optimal Synthesis Planning

• URL: http://arxiv.org/abs/2605.07521v1
• Date: Fri, 08 May 2026 09:53:30 GMT
• Title: From Feasible to Practical: Pareto-Optimal Synthesis Planning
• Abstract summary: Current computer-aided synthesis planning methods often treat retrosynthesis as solved once a single feasible route is identified.<n>This view is misaligned with real-world practice, where chemists must balance competing objectives such as cost, sustainability, toxicity, and overall yield.<n>We introduce MORetro*, an algorithm that generates a Pareto front of routes to explicitly capture trade-offs among user-defined criteria.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Current computer-aided synthesis planning (CASP) methods often treat retrosynthesis as solved once a single feasible route is identified, focusing primarily on convergence or shortest-path metrics. This view is misaligned with real-world practice, where chemists must balance competing objectives such as cost, sustainability, toxicity, and overall yield. To address this, we formulate synthesis planning as a multi-objective search problem and introduce MORetro*, an algorithm that generates a Pareto front of synthesis routes to explicitly capture trade-offs among user-defined criteria. MORetro* uses weighted scalarization and BO-informed sampling to efficiently navigate the combinatorial search space and prioritize promising trade-offs. Building on multi-objective A*-search, we provide optimality guarantees showing that, for a fixed single-step model, MORetro* recovers the true Pareto front. Across multiple retrosynthesis benchmarks, MORetro* produces diverse, high-quality Pareto fronts, uncovering solutions overlooked by single-objective approaches and better aligning CASP outputs with industrial decision-making.

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