mlsanityData to 7 Oct 2026

DrugAgent: Automating AI-aided Drug Discovery Programming through LLM Multi-Agent Collaboration

arXiv 2411.15692 ↗First posted 24 Nov 2024cs.LGcited by 40

On the map: LLM agents and tool use → Medical and scientific domain agents

Abstract (arXiv)

Recent progress in Large Language Models (LLMs) has drawn attention to their potential for accelerating drug discovery. However, a central problem remains: translating theoretical ideas into robust implementations in the highly specialized context of pharmaceutical research. This limitation prevents practitioners from making full use of the latest AI developments in drug discovery. To address this challenge, we introduce DrugAgent, a multi-agent framework that automates machine learning (ML) programming for drug discovery tasks. DrugAgent employs an LLM Planner that formulates high-level ideas and an LLM Instructor that identifies and integrates domain knowledge when implementing those ideas. We present case studies on three representative drug discovery tasks. Our results show that DrugAgent consistently outperforms leading baselines, including a relative improvement of 4.92% in ROC-AUC compared to ReAct for drug-target interaction (DTI). DrugAgent is publicly available at https://anonymous.4open.science/r/drugagent-5C42/.

Key facts. Cited by 40 papers in the map (data through 7 Oct 2026). Placed in Medical and scientific domain agents, one of 16 directions in LLM agents and tool use. Builds on 24 of its 66 references that are in the map. First posted on arXiv 24 Nov 2024.

Builds on

24 of 66 references.

Closest ancestors · 2

Same direction, newest first

  1. 2024MMedAgent: Learning to Use Medical Tools with Multi-modal Agent2 Jul
  2. 2024BioDiscoveryAgent: An AI Agent for Designing Genetic Perturbation Experiments27 May

Other references · 22

  1. 2016Semi-Supervised Classification with Graph Convolutional Networkscited by 11,282
  2. 2022ReAct: Synergizing Reasoning and Acting in Language Modelscited by 8,355
  3. 2023Toolformer: Language Models Can Teach Themselves to Use Toolscited by 4,072
  4. 2023A Survey on Large Language Model based Autonomous Agentscited by 2,203
  5. 2017MoleculeNet: A Benchmark for Molecular Machine Learningcited by 1,037
  6. 2024The AI Scientist: Towards Fully Automated Open-Ended Scientific Discoverycited by 1,002
  7. 2023ChemCrow: Augmenting large-language models with chemistry toolscited by 609
  8. 2024Can LLMs Generate Novel Research Ideas? A Large-Scale Human Study with 100+ NLP Researcherscited by 348
  9. 2023MLAgentBench: Evaluating Language Agents on Machine Learning Experimentationcited by 339
  10. 2020ChemBERTa: Large-Scale Self-Supervised Pretraining for Molecular Property Predictioncited by 332
  11. 2021Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Developmentcited by 258
  12. 2022Sample Efficiency Matters: A Benchmark for Practical Molecular Optimizationcited by 151
10 more
  1. 2023PaperQA: Retrieval-Augmented Generative Agent for Scientific Researchcited by 143
  2. 2024Planning In Natural Language Improves LLM Search For Code Generationcited by 79
  3. 2024AutoKaggle: A Multi-Agent Framework for Autonomous Data Science Competitionscited by 70
  4. 2020MolTrans: Molecular Interaction Transformer for Drug Target Interaction Predictioncited by 63
  5. 2021Differentiable Scaffolding Tree for Molecular Optimizationcited by 53
  6. 2021DGL-LifeSci: An Open-Source Toolkit for Deep Learning on Graphs in Life Sciencecited by 38
  7. 2023MultiTool-CoT: GPT-3 Can Use Multiple External Tools with Chain of Thought Promptingcited by 27
  8. 2024Uncertainty Quantification on Clinical Trial Outcome Predictioncited by 19
  9. 2024FlexMol: A Flexible Toolkit for Benchmarking Molecular Relational Learningcited by 3
  10. 2024Designing and Evaluating Multi-Chatbot Interface for Human-AI Communication: Preliminary Findings from a Persuasion Taskcited by 1

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Cited by year (2026 to 7 Oct)

Citing papers per year: 2024: 1; 2025: 27; 2026: 12.

40 papers.

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  1. 2025From Automation to Autonomy: A Survey on Large Language Models in Scientific Discoverycited by 86
  2. 2025From AI for Science to Agentic Science: A Survey on Autonomous Scientific Discoverycited by 74
  3. 2026A Survey of Agentic Reasoning for Large Language Models: Towards Recursively Self-Improving and Collective Agentscited by 47
  4. 2025A Survey on the Optimization of Large Language Model-based Agentscited by 45
  5. 2025Measuring Agents in Productioncited by 35
  6. 2025Generative to Agentic AI: Survey, Conceptualization, and Challengescited by 32
  7. 2025PiFlow: Principle-Aware Scientific Discovery with Multi-Agent Collaborationcited by 25
  8. 2025Stronger-MAS: Multi-Agent Reinforcement Learning for Collaborative LLMscited by 25
  9. 2025AI Scientists Fail Without Strong Implementation Capabilitycited by 20
  10. 2025RAG-Enhanced Collaborative LLM Agents for Drug Discoverycited by 18
  11. 2025DrugPilot: LLM-based Parameterized Reasoning Agent for Drug Discoverycited by 18
  12. 2025Autonomous Agents for Scientific Discovery: Orchestrating Scientists, Language, Code, and Physicscited by 11
28 more
  1. 2025StealthRank: LLM Ranking Manipulation via Stealthy Prompt Optimizationcited by 10
  2. 2025Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientistscited by 10
  3. 2025Medical Reasoning in the Era of LLMs: A Systematic Review of Enhancement Techniques and Applicationscited by 10
  4. 2024A Large-Scale Simulation on Large Language Models for Decision-Making in Political Sciencecited by 9
  5. 2025GenoMAS: A Multi-Agent Framework for Scientific Discovery via Code-Driven Gene Expression Analysiscited by 6
  6. 2025CATCH: A Modular Cross-domain Adaptive Template with Hookcited by 6
  7. 2026MolClaw: An Autonomous Agent with Hierarchical Skills for Drug Molecule Evaluation, Screening, and Optimizationcited by 6
  8. 2026Closed-loop Auto Research for Molecular Property Prediction: Discovering and Certifying Generalizable Improvementscited by 6
  9. 2025Instruction Tuning and CoT Prompting for Contextual Medical QA with LLMscited by 5
  10. 2025IR-Agent: Expert-Inspired LLM Agents for Structure Elucidation from Infrared Spectracited by 4
  11. 2025MADD: Multi-Agent Drug Discovery Orchestracited by 4
  12. 2026Mozi: Governed Autonomy for Drug Discovery LLM Agentscited by 4
  13. 2025Flow-of-Options: Diversified and Improved LLM Reasoning by Thinking Through Optionscited by 3
  14. 2025DrugMCTS: a drug repurposing framework combining multi-agent, RAG and Monte Carlo Tree Searchcited by 3
  15. 2025FROGENT: An End-to-End Full-process Drug Design Multi-Agent Systemcited by 3
  16. 2025Generative AI for Healthcare: Fundamentals, Challenges, and Perspectivescited by 3
  17. 2025Can Hallucinations Help? Boosting LLMs for Drug Discoverycited by 2
  18. 2025DrugReasoner: Interpretable Drug Approval Prediction with a Reasoning-augmented Language Modelcited by 2
  19. 2026Agentic AI in Healthcare & Medicine: A Seven-Dimensional Taxonomy for Empirical Evaluation of LLM-based Agentscited by 1
  20. 2025Valid Property-Enhanced Contrastive Learning for Targeted Optimization & Resampling for Novel Drug Designcited by 0
  21. 2025GRASP: Graph Reasoning Agents for Systems Pharmacology with Human-in-the-Loopcited by 0
  22. 2026DrugPlayGround: Benchmarking Large Language Models and Embeddings for Drug Discoverycited by 0
  23. 2026Large Language Models Meet Biomedical Knowledge Graphs for Mechanistically Grounded Therapeutic Prioritizationcited by 0
  24. 2026A Precedent-Guided Co-Scientist for Side-Effect-Aware Drug Redesigncited by 0
  25. 2026Evaluating Agentic Bioinformatics through Function, Evidence, and Validationcited by 0
  26. 2026A Modular Agentic Framework for Synthetically Constrained Multi-Objective Hit-to-Lead Optimizationcited by 0
  27. 2026DrugReason: Dynamic Multi-View Reasoning over Knowledge Graph and Language Evidence for Drug Repurposingcited by 0
  28. 2026TMCS: Tool-Grounded Multi-Agent Reasoning for Compositional Chemical Problem Solvingcited by 0

Similar, not cited

Close in wording, no citation either way

  1. 2025PharmAgents: Building a Virtual Pharma with Large Language Model Agents
  2. 2025AI Agents in Drug Discovery
  3. 2025Can AI Agents Design and Implement Drug Discovery Pipelines?
  4. 2025Exploring Modularity of Agentic Systems for Drug Discovery
  5. 2024DrugAgent: Reliable Multi-Agent Integration of Conflicting Biomedical Evidence for Drug-Target Interaction Assessment
  6. 2026Designing a Robust LLM-Based Evaluation System for Agentic AI in Drug Discovery Through Human Alignment
  7. 2025LLM Agent Swarm for Hypothesis-Driven Drug Discovery
  8. 2025Accelerating Drug Discovery Through Agentic AI: A Multi-Agent Approach to Laboratory Automation in the DMTA Cycle