MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery

• URL: http://arxiv.org/abs/2606.06473v1
• Date: Thu, 04 Jun 2026 17:55:59 GMT
• Title: MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery
• Abstract summary: Large language model (LLM) agents are increasingly applied to long-horizon tasks such as scientific discovery and machine learning engineering.<n>We present MLEvolve, an LLM-based self-evolving multi-agent framework for end-to-end machine learning algorithm discovery.
• Score: 36.12600393708582
• License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
• Abstract: Large language model (LLM) agents are increasingly applied to long-horizon tasks such as scientific discovery and machine learning engineering (MLE), where sustained self-evolution becomes a key capability. However, existing MLE agents suffer from inter-branch information isolation, memoryless search, and lack of hierarchical control, which together hinder long-horizon optimization. We present MLEvolve, an LLM-based self-evolving multi-agent framework for end-to-end machine learning algorithm discovery. By extending tree search to Progressive MCGS, MLEvolve enables cross-branch information flow through graph-based reference edges and gradually shifts the search from broad exploration to focused exploitation with an entropy-inspired progressive schedule. To allow the agent to evolve with accumulated experience, we introduce Retrospective Memory, which combines a cold-start domain knowledge base with a dynamic global memory for task-specific experience retrieval and reuse. For stable long-horizon iteration, we further decouple strategic planning from code generation with adaptive coding modes. Evaluation on MLE-Bench shows that MLEvolve achieves state-of-the-art performance across multiple dimensions including average medal rate and valid submission rate under a 12-hour budget (half the standard runtime). Moreover, MLEvolve also outperforms specialized algorithm discovery methods including AlphaEvolve on mathematical algorithm optimization tasks, demonstrating strong cross-domain generalization. Our code is available at https://github.com/InternScience/MLEvolve.

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