AI Research Agents for Machine Learning: Search, Exploration, and Generalization in MLE-bench

Fuente: arXiv
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Autori principali: Toledo, Edan, Hambardzumyan, Karen, Josifoski, Martin, Hazra, Rishi, Baldwin, Nicolas, Audran-Reiss, Alexis, Kuchnik, Michael, Magka, Despoina, Jiang, Minqi, Lupidi, Alisia Maria, Lupu, Andrei, Raileanu, Roberta, Niu, Kelvin, Shavrina, Tatiana, Gagnon-Audet, Jean-Christophe, Shvartsman, Michael, Sodhani, Shagun, Miller, Alexander H., Charnalia, Abhishek, Dunfield, Derek, Wu, Carole-Jean, Stenetorp, Pontus, Cancedda, Nicola, Foerster, Jakob Nicolaus, Bachrach, Yoram
Natura: Preprint
Pubblicazione: 2025
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author Toledo, Edan
Hambardzumyan, Karen
Josifoski, Martin
Hazra, Rishi
Baldwin, Nicolas
Audran-Reiss, Alexis
Kuchnik, Michael
Magka, Despoina
Jiang, Minqi
Lupidi, Alisia Maria
Lupu, Andrei
Raileanu, Roberta
Niu, Kelvin
Shavrina, Tatiana
Gagnon-Audet, Jean-Christophe
Shvartsman, Michael
Sodhani, Shagun
Miller, Alexander H.
Charnalia, Abhishek
Dunfield, Derek
Wu, Carole-Jean
Stenetorp, Pontus
Cancedda, Nicola
Foerster, Jakob Nicolaus
Bachrach, Yoram
author_facet Toledo, Edan
Hambardzumyan, Karen
Josifoski, Martin
Hazra, Rishi
Baldwin, Nicolas
Audran-Reiss, Alexis
Kuchnik, Michael
Magka, Despoina
Jiang, Minqi
Lupidi, Alisia Maria
Lupu, Andrei
Raileanu, Roberta
Niu, Kelvin
Shavrina, Tatiana
Gagnon-Audet, Jean-Christophe
Shvartsman, Michael
Sodhani, Shagun
Miller, Alexander H.
Charnalia, Abhishek
Dunfield, Derek
Wu, Carole-Jean
Stenetorp, Pontus
Cancedda, Nicola
Foerster, Jakob Nicolaus
Bachrach, Yoram
contents AI research agents are demonstrating great potential to accelerate scientific progress by automating the design, implementation, and training of machine learning models. We focus on methods for improving agents' performance on MLE-bench, a challenging benchmark where agents compete in Kaggle competitions to solve real-world machine learning problems. We formalize AI research agents as search policies that navigate a space of candidate solutions, iteratively modifying them using operators. By designing and systematically varying different operator sets and search policies (Greedy, MCTS, Evolutionary), we show that their interplay is critical for achieving high performance. Our best pairing of search strategy and operator set achieves a state-of-the-art result on MLE-bench lite, increasing the success rate of achieving a Kaggle medal from 39.6% to 47.7%. Our investigation underscores the importance of jointly considering the search strategy, operator design, and evaluation methodology in advancing automated machine learning.
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id arxiv_https___arxiv_org_abs_2507_02554
institution arXiv
publishDate 2025
record_format arxiv
spellingShingle AI Research Agents for Machine Learning: Search, Exploration, and Generalization in MLE-bench
Toledo, Edan
Hambardzumyan, Karen
Josifoski, Martin
Hazra, Rishi
Baldwin, Nicolas
Audran-Reiss, Alexis
Kuchnik, Michael
Magka, Despoina
Jiang, Minqi
Lupidi, Alisia Maria
Lupu, Andrei
Raileanu, Roberta
Niu, Kelvin
Shavrina, Tatiana
Gagnon-Audet, Jean-Christophe
Shvartsman, Michael
Sodhani, Shagun
Miller, Alexander H.
Charnalia, Abhishek
Dunfield, Derek
Wu, Carole-Jean
Stenetorp, Pontus
Cancedda, Nicola
Foerster, Jakob Nicolaus
Bachrach, Yoram
Artificial Intelligence
Machine Learning
AI research agents are demonstrating great potential to accelerate scientific progress by automating the design, implementation, and training of machine learning models. We focus on methods for improving agents' performance on MLE-bench, a challenging benchmark where agents compete in Kaggle competitions to solve real-world machine learning problems. We formalize AI research agents as search policies that navigate a space of candidate solutions, iteratively modifying them using operators. By designing and systematically varying different operator sets and search policies (Greedy, MCTS, Evolutionary), we show that their interplay is critical for achieving high performance. Our best pairing of search strategy and operator set achieves a state-of-the-art result on MLE-bench lite, increasing the success rate of achieving a Kaggle medal from 39.6% to 47.7%. Our investigation underscores the importance of jointly considering the search strategy, operator design, and evaluation methodology in advancing automated machine learning.
title AI Research Agents for Machine Learning: Search, Exploration, and Generalization in MLE-bench
topic Artificial Intelligence
Machine Learning
url https://arxiv.org/abs/2507.02554