LLM-based agents for machine learning engineering (MLE) predominantly rely on tree search, a form of gradient-free optimization that uses scalar validation scores to rank candidates. As LLM reasoning capabilities improve, exhaustive enumeration becomes increasingly inefficient compared to directed updates, analogous to how accurate gradients enable efficient descent over random search. We introduce Gome, an MLE agent that operationalizes gradient-based optimization. Gome maps structured diagnostic reasoning to gradient computation, success memory to momentum, and multi-trace execution to distributed optimization. Under a closed-world protocol that isolates architectural effects from external knowledge, Gome achieves a state-of-the-art 35.1% any-medal rate on MLE-Bench with a restricted 12-hour budget on a single V100 GPU. Scaling experiments across 10 models reveal a critical crossover: with weaker models, tree search retains advantages by compensating for unreliable reasoning through exhaustive exploration; as reasoning capability strengthens, gradient-based optimization progressively outperforms, with the gap widening at frontier-tier models. Given the rapid advancement of reasoning-oriented LLMs, this positions gradient-based optimization as an increasingly favorable paradigm. We release our codebase and GPT-5 traces at: https://github.com/microsoft/RD-Agent.

The field of machine learning (ML) has gained widespread adoption, leading to significant demand for adapting ML to specific scenarios, which is yet expensive and non-trivial. The predominant approaches towards the automation of solving ML tasks (e.g., AutoML) are often time-consuming and hard to understand for human developers. In contrast, though human engineers have the incredible ability to understand tasks and reason about solutions, their experience and knowledge are often sparse and difficult to utilize by quantitative approaches. In this paper, we aim to bridge the gap between machine intelligence and human knowledge by introducing a novel framework MLCopilot, which leverages the state-of-the-art large language models to develop ML solutions for novel tasks. We showcase the possibility of extending the capability of LLMs to comprehend structured inputs and perform thorough reasoning for solving novel ML tasks. And we find that, after some dedicated design, the LLM can (i) observe from the existing experiences of ML tasks and (ii) reason effectively to deliver promising results for new tasks. The solution generated can be used directly to achieve high levels of competitiveness.

In the era of data-driven decision-making, the complexity of data analysis necessitates advanced expertise and tools of data science, presenting significant challenges even for specialists. Large Language Models (LLMs) have emerged as promising aids as data science agents, assisting humans in data analysis and processing. Yet their practical efficacy remains constrained by the varied demands of real-world applications and complicated analytical process. In this paper, we introduce DSEval – a novel evaluation paradigm, as well as a series of innovative benchmarks tailored for assessing the performance of these agents throughout the entire data science lifecycle. Incorporating a novel bootstrapped annotation method, we streamline dataset preparation, improve the evaluation coverage, and expand benchmarking comprehensiveness. Our findings uncover prevalent obstacles and provide critical insights to inform future advancements in the field.