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M. Kuznetsov

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Jul 2026

URSA: Chemistry-Aware Benchmark for Utilitarian Retrosynthesis Assessment

The URSA (Utilitarian RetroSynthesis Assessment) evaluation framework is introduced that provides the opportunity to benchmark the synthetic routes not only from a formal perspective, such as convergence to commercially available starting materials, but also from a chemical plausibility perspective, mimicking the way e...

B. Zagribelnyy, Ivan D. Ilin, N. Bondarev et al. · 0 citations
#artificial intelligence Preprint Aug 2026

Training Chemical Plausibility-Aware Large Language Models for Single-Step Retrosynthesis

This work introduces Top-K prompting as a robust training and inference paradigm to better capture diverse, plausible reaction predictions and establishes Top-K, plausibility-aware training as a practical new direction for robust future LLM-based synthesis planning.

B. Zagribelnyy, Ivan D. Ilin, N. Bondarev et al. · 1 citation

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