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Large language models (LLMs) hold considerable potential for advancing scientific discovery, yet systematic assessment of their dynamic reasoning in real-world research remains limited. Current scientific evaluation benchmarks predominantly…

Computation and Language · Computer Science 2026-03-27 Taolin Han , Shuang Wu , Jinghang Wang , Yuhao Zhou , Renquan Lv , Bing Zhao , Wei Hu

Recent work explores agentic inference-time techniques to perform structured, multi-step reasoning. However, stateless inference often struggles on multi-step tasks due to the absence of persistent state. Moreover, task-specific fine-tuning…

Machine Learning · Computer Science 2025-10-09 Arshika Lalan , Rajat Ghosh , Aditya Kolsur , Debojyoti Dutta

Crystal structure generation is fundamental to materials science, enabling the discovery of novel materials with desired properties. While existing approaches leverage Large Language Models (LLMs) through extensive fine-tuning on materials…

Recent work pairs LLMs with evolutionary search to iteratively generate, modify, and select code using task-specific feedback. These systems have produced strong results in mathematical discovery and algorithm design, yet a fundamental…

Neural and Evolutionary Computing · Computer Science 2026-05-20 Nico Pelleriti , Sree Harsha Nelaturu , Zhanke Zhou , Zongze Li , Max Zimmer , Bo Han , Sebastian Pokutta

Recent advances in artificial intelligence (AI) agents are pushing AI beyond tools toward autonomous scientific discovery. We discuss two complementary agentic systems for cosmology: \texttt{CMBEvolve}, which targets tasks with explicit…

Instrumentation and Methods for Astrophysics · Physics 2026-05-15 Licong Xu , Thomas Borrett

The automation of scientific discovery represents a critical milestone in Artificial Intelligence (AI) research. However, existing agentic systems for science suffer from two fundamental limitations: rigid, pre-programmed workflows that…

Artificial Intelligence · Computer Science 2025-10-20 Ed Li , Junyu Ren , Xintian Pan , Cat Yan , Chuanhao Li , Dirk Bergemann , Zhuoran Yang

Large language model (LLM)-based search agents have proven promising for addressing knowledge-intensive problems by incorporating information retrieval capabilities. Existing works largely focus on optimizing the reasoning paradigms of…

Artificial Intelligence · Computer Science 2026-01-09 Tongyu Wen , Guanting Dong , Zhicheng Dou

Large Language Model (LLM)-guided evolutionary search is increasingly used for automated algorithm discovery, yet most current methods track search progress primarily through executable programs and scalar fitness. Even when…

Computation and Language · Computer Science 2026-05-11 Sichun Luo , Yi Huang , Haochen Luo , Fengyuan Liu , Guanzhi Deng , Lei Li , Qinghua Yao , Zefa Hu , Junlan Feng , Qi Liu

LLM-powered multi-agent systems can now automate the full research pipeline from ideation to paper writing, but a fundamental question remains: automation for whom? Researchers operate under different resource configurations, hold different…

Artificial Intelligence · Computer Science 2026-05-18 Jinhang Xu , Qiyuan Zhu , Yujun Wu , Zirui Wang , Dongxu Zhang , Marcia Tian , Yiling Duan , Siyuan Li , Jingxuan Wei , Sirui Han , Yike Guo , Odin Zhang , Conghui He , Cheng Tan

Autonomous science agents built on large language models (LLMs) are increasingly used to generate hypotheses, design experiments, and produce reports. However, prior work mainly targets open-ended scientific problems with subjective outputs…

Computation and Language · Computer Science 2026-03-24 Tianshu Zhang , Huan Sun

Scientific data processing often requires task-specific algorithms or AI models, creating a barrier for domain scientists who need to analyze their data but may not have extensive computing or image-processing expertise. This barrier is…

Artificial Intelligence · Computer Science 2026-05-26 Ming Du , Xiangyu Yin , Yanqi Luo , Dishant Beniwal , Songyuan Tang , Hemant Sharma , Mathew J. Cherukara

Large language models (LLMs) are increasingly used to evolve programs and multi-agent systems, yet most existing approaches rely on overwrite-based mutations that maintain only a single candidate at a time. Such methods discard useful…

Artificial Intelligence · Computer Science 2025-12-18 Kamer Ali Yuksel

While evolutionary computation is well suited for automatic discovery in engineering, it can also be used to gain insight into how humans and organizations could perform more effectively. Using a real-world problem of innovation search in…

Neural and Evolutionary Computing · Computer Science 2023-07-04 Erkin Bahceci , Riitta Katila , Risto Miikkulainen

Geospatial modeling provides critical solutions for pressing global challenges such as sustainability and climate change. Existing large language model (LLM)-based algorithm discovery frameworks, such as AlphaEvolve, excel at evolving…

Artificial Intelligence · Computer Science 2025-09-29 Peng Luo , Xiayin Lou , Yu Zheng , Zhuo Zheng , Stefano Ermon

Designing microstructures with coupled cross-physics objectives is a fundamental challenge where traditional topology optimization is often computationally prohibitive and deep generative models frequently suffer from physical…

Artificial Intelligence · Computer Science 2026-04-14 Zhenyuan Zhao , Yu Xing , Tianyang Xue , Lingxin Cao , Xin Yan , Lin Lu

LLMs have made significant progress in complex but easy-to-verify problems, yet they still struggle with discovering the unknown. In this paper, we present \textbf{AlphaResearch}, an autonomous research agent designed to discover new…

Computation and Language · Computer Science 2026-04-02 Zhaojian Yu , Kaiyue Feng , Yilun Zhao , Shilin He , Xiao-Ping Zhang , Arman Cohan

Lifetime Value (LTV) prediction is critical in advertising, recommender systems, and e-commerce. In practice, LTV data patterns vary across decision scenarios. As a result, practitioners often build complex, scenario-specific pipelines and…

Machine Learning · Computer Science 2026-02-26 Chaowei Wu , Huazhu Chen , Congde Yuan , Qirui Yang , Guoqing Song , Yue Gao , Li Luo , Frank Youhua Chen , Mengzhuo Guo

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

Advances in large language models (LLMs) are rapidly transforming scientific work, yet empirical evidence on how these systems reshape research activities remains limited. We report a mixed-methods pilot evaluation of an AI-orchestrated…

Computers and Society · Computer Science 2026-02-24 Yuan An

Deep research is an inherently challenging task that demands both breadth and depth of thinking. It involves navigating diverse knowledge spaces and reasoning over complex, multi-step dependencies, which presents substantial challenges for…