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With the advent of AI agents, automatic scientific discovery has become a tenable goal. Many recent works scaffold agentic systems that can perform machine learning research, but don't offer a principled way to train such agents -- and…

Artificial Intelligence · Computer Science 2026-03-19 Ziyang Cai , Harkirat Behl

LLMs and Agents have achieved impressive progress in code generation, mathematical reasoning, and scientific discovery. However, existing benchmarks primarily measure correctness, overlooking the diversity of methods behind solutions. True…

Computation and Language · Computer Science 2026-03-03 Jintian Zhang , Kewei Xu , Jingsheng Zheng , Zhuoyun Yu , Yuqi Zhu , Yujie Luo , Lanning Wei , Shuofei Qiao , Lun Du , Da Zheng , Shumin Deng , Huajun Chen , Ningyu Zhang

Understanding the world and explaining it with scientific theories is a central aspiration of artificial intelligence research. Proposing theories, designing experiments to test them, and then revising them based on data are fundamental to…

Machine Learning · Computer Science 2025-10-16 Kanishk Gandhi , Michael Y. Li , Lyle Goodyear , Agam Bhatia , Louise Li , Aditi Bhaskar , Mohammed Zaman , Noah D. Goodman

Data science aims to extract insights from data to support decision-making processes. Recently, Large Language Models (LLMs) have been increasingly used as assistants for data science, by suggesting ideas, techniques and small code…

Artificial Intelligence · Computer Science 2025-10-23 Irene Testini , José Hernández-Orallo , Lorenzo Pacchiardi

Data science tasks involving tabular data present complex challenges that require sophisticated problem-solving approaches. We propose AutoKaggle, a powerful and user-centric framework that assists data scientists in completing daily data…

Data-analytic agents are emerging as a key catalyst for automated scientific discovery and for the vision of Innovating AI. Current approaches, however, rely heavily on prompt engineering over proprietary models, while open-source models…

Computation and Language · Computer Science 2026-03-16 Shuofei Qiao , Yanqiu Zhao , Zhisong Qiu , Xiaobin Wang , Jintian Zhang , Zhao Bin , Ningyu Zhang , Yong Jiang , Pengjun Xie , Fei Huang , Huajun Chen

Data-driven science is an emerging paradigm where scientific discoveries depend on the execution of computational AI models against rich, discipline-specific datasets. With modern machine learning frameworks, anyone can develop and execute…

Machine Learning · Computer Science 2022-08-09 Seth Ockerman , John Wu , Christopher Stewart

Data science plays a critical role in transforming complex data into actionable insights across numerous domains. Recent developments in large language models (LLMs) and artificial intelligence (AI) agents have significantly automated data…

Autonomous data science, from raw data sources to analyst-grade deep research reports, has been a long-standing challenge, and is now becoming feasible with the emergence of powerful large language models (LLMs). Recent workflow-based data…

Artificial Intelligence · Computer Science 2025-10-21 Shaolei Zhang , Ju Fan , Meihao Fan , Guoliang Li , Xiaoyong Du

When assessing the quality of coding agents, predominant benchmarks focus on solving single issues on GitHub, such as SWE-Bench. In contrast, in real use, these agents solve more various and complex tasks that involve other skills such as…

We introduce MedAgentGym, a scalable and interactive training environment designed to enhance coding-based biomedical reasoning capabilities in large language model (LLM) agents. MedAgentGym comprises 72,413 task instances across 129…

Recent LLM-based data agents aim to automate data science tasks ranging from data analysis to deep learning. However, the open-ended nature of real-world data science problems, which often span multiple taxonomies and lack standard answers,…

Artificial Intelligence · Computer Science 2026-01-21 Maojun Sun , Yifei Xie , Yue Wu , Ruijian Han , Binyan Jiang , Defeng Sun , Yancheng Yuan , Jian Huang

Modern clinical practice relies on evidence-based guidelines implemented as compact scoring systems composed of a small number of interpretable decision rules. While machine-learning models achieve strong performance, many fail to translate…

Machine Learning · Computer Science 2026-05-25 Silas Ruhrberg Estévez , Christopher Chiu , Mihaela van der Schaar

AI agents hold growing promise for accelerating scientific discovery; yet, a lack of frontier evaluations hinders adoption into real workflows. Expert-written benchmarks have proven effective at measuring AI reasoning, but most at this…

As data-science agents shift from co-pilots to auto-pilots, silent misframing becomes a critical failure mode. Agents quietly commit to plausible but unintended task framings, producing clean, executable artifacts that hide their incorrect…

Artificial Intelligence · Computer Science 2026-05-12 Josefa Lia Stoisser , Marc Boubnovski Martell , Sidsel Boldsen , Kaspar Märtens , Robert Kitchen

AI agents hold the potential to revolutionize scientific productivity by automating literature reviews, replicating experiments, analyzing data, and even proposing new directions of inquiry; indeed, there are now many such agents, ranging…

We introduce DRBench, a benchmark for evaluating AI agents on complex, open-ended deep research tasks in enterprise settings. Unlike prior benchmarks that focus on simple questions or web-only queries, DRBench evaluates agents on multi-step…

The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to…

Artificial Intelligence · Computer Science 2026-05-12 Vinay Kumar , Satyendra Rajput , Mausam , N. M. Anoop Krishnan

In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models.…

Machine Learning · Computer Science 2024-05-29 Siyuan Guo , Cheng Deng , Ying Wen , Hechang Chen , Yi Chang , Jun Wang

Even though demonstrating extraordinary capabilities in code generation and software issue resolving, AI agents' capabilities in the full software DevOps cycle are still unknown. Different from pure code generation, handling the DevOps…