# SELA: Tree-Search Enhanced LLM Agents for Automated Machine Learning

arXiv: https://arxiv.org/abs/2410.17238 · HTML: https://mlsanity.com/paper/2410.17238/

## Key facts

- Cited by 24 papers in the map (data through 14 Oct 2026).
- Placed in General LLM agent frameworks and benchmarks, one of 16 directions in LLM agents and tool use.
- Builds on 16 of its 34 references that are in the map.
- First posted on arXiv 22 Oct 2024.

## Placed in

- LLM agents and tool use / [General LLM agent frameworks and benchmarks](https://mlsanity.com/agents/general-llm-agent-frameworks-and-benchmarks/)

## Builds on (most cited first, 16 of 16)

- [MetaGPT: Meta Programming for A Multi-Agent Collaborative Framework](https://mlsanity.com/paper/2308.00352/) (2023)
- [DeepSeek-V2: A Strong, Economical, and Efficient Mixture-of-Experts Language Model](https://mlsanity.com/paper/2405.04434/) (2024)
- [AutoGluon-Tabular: Robust and Accurate AutoML for Structured Data](https://mlsanity.com/paper/2003.06505/) (2020)
- [Learning to Plan Chemical Syntheses](https://mlsanity.com/paper/1708.04202/) (2017)
- [Auto-Sklearn 2.0: Hands-free AutoML via Meta-Learning](https://mlsanity.com/paper/2007.04074/) (2020)
- [Auto-Keras: An Efficient Neural Architecture Search System](https://mlsanity.com/paper/1806.10282/) (2018)
- [DS-Agent: Automated Data Science by Empowering Large Language Models with Case-Based Reasoning](https://mlsanity.com/paper/2402.17453/) (2024)
- [FLAML: A Fast and Lightweight AutoML Library](https://mlsanity.com/paper/1911.04706/) (2019)
- [MLCopilot: Unleashing the Power of Large Language Models in Solving Machine Learning Tasks](https://mlsanity.com/paper/2304.14979/) (2023)
- [Large Language Model Agent for Hyper-Parameter Optimization](https://mlsanity.com/paper/2402.01881/) (2024)
- [AMLB: an AutoML Benchmark](https://mlsanity.com/paper/2207.12560/) (2022)
- [Code Repair with LLMs gives an Exploration-Exploitation Tradeoff](https://mlsanity.com/paper/2405.17503/) (2024)
- [AutoGluon-Multimodal (AutoMM): Supercharging Multimodal AutoML with Foundation Models](https://mlsanity.com/paper/2404.16233/) (2024)
- [Exploring Large Language Models for Feature Selection: A Data-centric Perspective](https://mlsanity.com/paper/2408.12025/) (2024)
- [AutoM3L: An Automated Multimodal Machine Learning Framework with Large Language Models](https://mlsanity.com/paper/2408.00665/) (2024)
- [RoT: Enhancing Large Language Models with Reflection on Search Trees](https://mlsanity.com/paper/2404.05449/) (2024)

## Built on by (most cited first, 24 of 24)

- [AgentGym-RL: Training LLM Agents for Long-Horizon Decision Making through Multi-Turn Reinforcement Learning](https://mlsanity.com/paper/2509.08755/) (2025)
- [ML-Master: Towards AI-for-AI via Integration of Exploration and Reasoning](https://mlsanity.com/paper/2506.16499/) (2025)
- [MLE-Dojo: Interactive Environments for Empowering LLM Agents in Machine Learning Engineering](https://mlsanity.com/paper/2505.07782/) (2025)
- [MLRC-Bench: Can Language Agents Solve Machine Learning Research Challenges?](https://mlsanity.com/paper/2504.09702/) (2025)
- [MLZero: A Multi-Agent System for End-to-end Machine Learning Automation](https://mlsanity.com/paper/2505.13941/) (2025)
- [Large Language Model-based Data Science Agent: A Survey](https://mlsanity.com/paper/2508.02744/) (2025)
- [A Survey on Large Language Model-based Agents for Statistics and Data Science](https://mlsanity.com/paper/2412.14222/) (2024)
- [KompeteAI: Accelerated Autonomous Multi-Agent System for End-to-End Pipeline Generation for Machine Learning Problems](https://mlsanity.com/paper/2508.10177/) (2025)
- [Frontis-MA1: Training an AI4AI Model towards Recursive Self-Improvement in Machine Learning Engineering](https://mlsanity.com/paper/2607.28568/) (2026)
- [CoMind: Towards Community-Driven Agents for Machine Learning Engineering](https://mlsanity.com/paper/2506.20640/) (2025)
- [DataMaster: Data-Centric Autonomous AI Research](https://mlsanity.com/paper/2605.10906/) (2026)
- [Aspire: Can Models Self-Evolve from Vague Goals?](https://mlsanity.com/paper/2608.31111/) (2026)
- [NeuroWeaver: An Autonomous Evolutionary Agent for Exploring the Programmatic Space of EEG Analysis Pipelines](https://mlsanity.com/paper/2602.13473/) (2026)
- [Flow-of-Options: Diversified and Improved LLM Reasoning by Thinking Through Options](https://mlsanity.com/paper/2502.12929/) (2025)
- [AgentDS Technical Report: Benchmarking the Future of Human-AI Collaboration in Domain-Specific Data Science](https://mlsanity.com/paper/2603.19005/) (2026)
- [Repo-To-Skill: Distilling GitHub Repositories Into AI4AI Skills](https://mlsanity.com/paper/2609.02749/) (2026)
- [AgentGA: Evolving Code Solutions in Agent-Seed Space](https://mlsanity.com/paper/2604.14655/) (2026)
- [Optimization Problem Solving Can Transition to Evolutionary Agentic Workflows](https://mlsanity.com/paper/2505.04354/) (2025)
- [A Framework for Assessing AI Agent Decisions and Outcomes in AutoML Pipelines](https://mlsanity.com/paper/2602.22442/) (2026)
- [Trustworthy Self-Composable Big-Data-as-a-Service: An LLM-Orchestrated Multi-Agent Framework for Automated Data Engineering, AutoML, MLOps Deployment, and Drift-Aware Lifecycle Optimization](https://mlsanity.com/paper/2606.17915/) (2026)
- [TraceML: An Empirical Analysis of Human-Agent Planning in Machine Learning Development](https://mlsanity.com/paper/2608.26086/) (2026)
- [When LLM Meets Tree Search: A Systematic View of Inference as Search in Large Language Models](https://mlsanity.com/paper/2608.30395/) (2026)
- [PrimeScientist: Strategic Allocation of Research Effort in Autonomous Research](https://mlsanity.com/paper/2609.17846/) (2026)
- [Strategy Accumulation and Guided Execution for Automated LLM Fine-Tuning](https://mlsanity.com/paper/2609.22257/) (2026)

## Abstract (arXiv)

Automated Machine Learning (AutoML) approaches encompass traditional methods that optimize fixed pipelines for model selection and ensembling, as well as newer LLM-based frameworks that autonomously build pipelines. While LLM-based agents have shown promise in automating machine learning tasks, they often generate low-diversity and suboptimal code, even after multiple iterations. To overcome these limitations, we introduce Tree-Search Enhanced LLM Agents (SELA), an innovative agent-based system that leverages Monte Carlo Tree Search (MCTS) to optimize the AutoML process. By representing pipeline configurations as trees, our framework enables agents to conduct experiments intelligently and iteratively refine their strategies, facilitating a more effective exploration of the machine learning solution space. This novel approach allows SELA to discover optimal pathways based on experimental feedback, improving the overall quality of the solutions. In an extensive evaluation across 20 machine learning datasets, we compare the performance of traditional and agent-based AutoML methods, demonstrating that SELA achieves a win rate of 65% to 80% against each baseline across all datasets. These results underscore the significant potential of agent-based strategies in AutoML, offering a fresh perspective on tackling complex machine learning challenges.