37 citations · 57 across the 8 of their papers we have counts for
8 papers
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…
Do Language Models Dream of Binding Molecules? Benchmarking LLMs under Spatial Constraints
Thomas MacDougall, Maksim Kuznetsov, Roman Schutski +5
Structure-based drug design (SBDD) leverages the 3D structure of protein targets, often complemented by other spatial constraints, to generate candidate binding molecules. While di…
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…
nach0-pc: Multi-task Language Model with Molecular Point Cloud Encoder
Maksim Kuznetsov, Airat Valiev, Alex Aliper +4
Recent advancements have integrated Language Models (LMs) into a drug discovery pipeline. However, existing models mostly work with SMILES and SELFIES chemical string representatio…
Quantum Computing-Enhanced Algorithm Unveils Novel Inhibitors for KRAS
Mohammad Ghazi Vakili, Christoph Gorgulla, AkshatKumar Nigam +19
The discovery of small molecules with therapeutic potential is a long-standing challenge in chemistry and biology. Researchers have increasingly leveraged novel computational techn…
nach0: Multimodal Natural and Chemical Languages Foundation Model
Micha Livne, Zulfat Miftahutdinov, Elena Tutubalina +8
Large Language Models (LLMs) have substantially driven scientific progress in various domains, and many papers have demonstrated their ability to tackle complex problems with creat…
AlphaFold Accelerates Artificial Intelligence Powered Drug Discovery: Efficient Discovery of a Novel Cyclin-dependent Kinase 20 (CDK20) Small Molecule Inhibitor
Feng Ren, Xiao Ding, Min Zheng +19
The AlphaFold computer program predicted protein structures for the whole human genome, which has been considered as a remarkable breakthrough both in artificial intelligence (AI)…