Nikolay Nikitin

Author directory

2026

Graph retrieval-augmented generation (GraphRAG) enhances large language models with structured knowledge, yet existing systems construct knowledge graphs in a single extraction pass, producing noisy entities and brittle retrieval. RAGU, an open-source modular GraphRAG engine, addresses this by separating extraction from consolidation: entities and relations pass through two-stage typed extraction, DBSCAN-backed deduplication, LLM summarization, and Leiden community detection. A key insight motivates a compact extractor: the skills an in-pipeline LLM needs — comprehension, extraction, reasoning over context — are language skills that grow only weakly with model size, unlike factual world knowledge. Accordingly, we train Meno-Lite-0.1, a 7 B model optimized for language skills, which outperforms Qwen2.5-32B on knowledge-graph construction (+12.5% relative harmonic mean) and matches it on English GraphRAG tasks. On GraphRAG-Bench (Medical), RAGU retrieves the most complete context at every factoid level (evidence recall up to 0.84 vs. ≤0.76) and overtakes HippoRAG 2 on synthesis tasks; on multi-hop factoid QA, the apparent HippoRAG 2 advantage is shown to be largely an answer-format artifact. RAGU is installable via ‘pip install graph_ragu‘, runs on a single GPU, and is released under Apache 2.0. Code and model: https://github.com/RaguTeam/RAGU.

2025

Hit identification is a central challenge in early drug discovery, traditionally requiring substantial experimental resources. Recent advances in artificial intelligence, particularly large language models (LLMs), have enabled virtual screening methods that reduce costs and improve efficiency. However, the growing complexity of these tools has limited their accessibility to wet-lab researchers. Multi-agent systems offer a promising solution by combining the interpretability of LLMs with the precision of specialized models and tools. In this work, we present MADD, a multi-agent system that builds and executes customized hit identification pipelines from natural language queries. MADD employs four coordinated agents to handle key subtasks in de novo compound generation and screening. We evaluate MADD across seven drug discovery cases and demonstrate its superior performance compared to existing LLM-based solutions. Using MADD, we pioneer application of AI-first drug design to five biological targets and release the identified hit molecules. Finally, we introduce a new benchmark of query-molecule pairs and docking scores for over three million compounds to contribute to the agentic future of drug design.