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

Shangheng Du, Xiangchao Yan, Jinxin Shi, Zongsheng Cao, shiyang, Zichen Liang, Boyuan Sun, Tianshuo Peng, Yifan Zhou, Xin Li, Jie Zhou, Liang He, Bo Zhang, Lei Bai

MLEvolve: A Self-Evolving Framework for Automated Machine Learning Algorithm Discovery: 22 upvotes on Hugging Face Daily Papers, #10 of 50 papers on 2026-06-05. Day-by-day upvote history.

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.

Paper page on Hugging Face · arXiv

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