2 papers
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…