10 papers · 1 filter
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…
Super-Tuning: From Activation-Aware Pruning to Sparse Fine-Tuning
Ivan Ilin, Philip Zmushko, Peter Richtárik
Large language models (LLMs) remain expensive to fine-tune because full-parameter updates require substantial memory, compute, and per-task storage. We study whether saliency signa…
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…
MMAI Gym for Science: Training Liquid Foundation Models for Drug Discovery
Maksim Kuznetsov, Zulfat Miftahutdinov, Rim Shayakhmetov +17
General-purpose large language models (LLMs) that rely on in-context learning do not reliably deliver the scientific understanding and performance required for drug discovery tasks…
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…
Thanos: A Block-wise Pruning Algorithm for Efficient Large Language Model Compression
Ivan Ilin, Peter Richtarik
This paper presents Thanos, a novel weight-pruning algorithm designed to reduce the memory footprint and enhance the computational efficiency of large language models (LLMs) by rem…