mlsanityData to 14 Oct 2026

LipoAgent: Coordinating Fine-Tuned LLM Agents for Safer Lipid Design

arXiv 2605.25250 ↗First posted 24 May 2026cs.AIcited by 0

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Abstract (arXiv)

Lipid nanoparticles (LNPs) are among the most clinically mature platforms for nucleic acid delivery, yet designing lipids that are both effective and biologically safe remains a major bottleneck. In practical screening, toxicity is a decision-level constraint: if a lipid is toxic, its efficiency prediction is clinically irrelevant. We propose LipoAgent, a safety-aware multi-agent LLM framework for lipid discovery. LipoAgent combines domain-specific finetuning with a conditional prediction objective that enforces toxicity as a prerequisite for efficiency prediction, and further improves reliability via multi-agent verification with lightweight human oversight when disagreement persists. Across multiple foundation models, LipoAgent achieves an average 32% relative improvement in mRNA transfection efficiency prediction compared with other reported models for lipid design. Wet-lab validation confirms that virtual screening rankings reliably translate to biological transfection outcomes. The code is publicly available at https://github.com/SAI-Lab-NYU/LipoAgent.git.

Key facts. No citing papers in the map yet (data through 14 Oct 2026). Builds on 9 of its 34 references that are in the map. First posted on arXiv 24 May 2026.

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9 of 34 references.

References · 9

  1. 2022ReAct: Synergizing Reasoning and Acting in Language Modelscited by 8,695
  2. 2023Reflexion: Language Agents with Verbal Reinforcement Learningcited by 4,276
  3. 2024A Review of Large Language Models and Autonomous Agents in Chemistrycited by 99
  4. 2025TxGemma: Efficient and Agentic LLMs for Therapeuticscited by 41
  5. 2024LICO: Large Language Models for In-Context Molecular Optimizationcited by 26
  6. 2024Large Language Models in Drug Discovery and Development: From Disease Mechanisms to Clinical Trialscited by 24
  7. 2025DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discoverycited by 19
  8. 2025KnowMol: Advancing Molecular Large Language Models with Multi-Level Chemical Knowledgecited by 7
  9. 2025Scalable and Cost-Efficient de Novo Template-Based Molecular Generationcited by 5

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  1. 2024TransMA: an explainable multi-modal deep learning model for predicting properties of ionizable lipid nanoparticles in mRNA delivery
  2. 2026SMDD-Bench: Can LLMs Solve Real-World Small Molecule Drug Design Tasks?
  3. 2026MolDeTox: Evaluating Language Model's Stepwise Fragment Editing for Molecular Detoxification
  4. 2026MolSafeEval: A Benchmark for Uncovering Safety Risks in AI-Generated Molecules
  5. 2025PepThink-R1: LLM for Interpretable Cyclic Peptide Optimization with CoT SFT and Reinforcement Learning
  6. 2026SafeMol: Dual-Modality Safety Alignment for Molecular Multimodal Models
  7. 2025LLM Agent Swarm for Hypothesis-Driven Drug Discovery
  8. 2025PharmAgents: Building a Virtual Pharma with Large Language Model Agents