Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation

• URL: http://arxiv.org/abs/2512.07079v1
• Date: Mon, 08 Dec 2025 01:26:39 GMT
• Title: Procrustean Bed for AI-Driven Retrosynthesis: A Unified Framework for Reproducible Evaluation
• Authors: Anton Morgunov, Victor S. Batista,
• Abstract summary: RetroCast is a unified evaluation suite that standardizes heterogeneous model outputs into a common schema.<n>We evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks.
• Score: 0.0
• License: http://creativecommons.org/licenses/by/4.0/
• Abstract: Progress in computer-aided synthesis planning (CASP) is obscured by the lack of standardized evaluation infrastructure and the reliance on metrics that prioritize topological completion over chemical validity. We introduce RetroCast, a unified evaluation suite that standardizes heterogeneous model outputs into a common schema to enable statistically rigorous, apples-to-apples comparison. The framework includes a reproducible benchmarking pipeline with stratified sampling and bootstrapped confidence intervals, accompanied by SynthArena, an interactive platform for qualitative route inspection. We utilize this infrastructure to evaluate leading search-based and sequence-based algorithms on a new suite of standardized benchmarks. Our analysis reveals a divergence between "solvability" (stock-termination rate) and route quality; high solvability scores often mask chemical invalidity or fail to correlate with the reproduction of experimental ground truths. Furthermore, we identify a "complexity cliff" in which search-based methods, despite high solvability rates, exhibit a sharp performance decay in reconstructing long-range synthetic plans compared to sequence-based approaches. We release the full framework, benchmark definitions, and a standardized database of model predictions to support transparent and reproducible development in the field.

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