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cs.LG2026
Training Chemical Plausibility-Aware Large Language Models for Single-Step Retrosynthesis
Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev +5
Single-step retrosynthesis is a central component of computer-aided synthesis planning, yet its intrinsically one-to-many nature is poorly captured by single-answer evaluation and…
cs.LG2026
URSA: Chemistry-Aware Benchmark for Utilitarian Retrosynthesis Assessment
Bogdan Zagribelnyy, Ivan Ilin, Nikita Bondarev +7
Synthesis planning aiming to find pathways of reactions for a target molecule is one of the most important and challenging tasks in drug discovery. Recent progress has produced bot…
cs.LG2026
When Single Answer Is Not Enough: Rethinking Single-Step Retrosynthesis Benchmarks for LLMs
Bogdan Zagribelnyy, Ivan Ilin, Maksim Kuznetsov +10
Recent progress has expanded the use of large language models (LLMs) in drug discovery, including synthesis planning. However, objective evaluation of retrosynthesis performance re…