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The rapid evolution of artificial intelligence has led to expectations of transformative impact on science, yet current systems remain fundamentally limited in enabling genuine scientific discovery. This perspective contends that progress…

Artificial Intelligence · Computer Science 2025-12-16 Karthik Duraisamy

The dream of building machines that can do science has inspired scientists for decades. Remarkable advances have been made recently; however, we are still far from achieving this goal. In this paper, we focus on the scientific discovery…

Artificial Intelligence · Computer Science 2022-03-15 Abdullah Khalili , Abdelhamid Bouchachia

Knowledge production is often viewed as an endogenous process in which discovery arises through the recombination of existing theories, findings, and concepts. Yet given the vast space of potential recombinations, not all are equally…

Computers and Society · Computer Science 2025-09-29 Kara Kedrick , Wenlong Yang , Thomas Gebhart , Yang Wang , Russell J. Funk

Accelerated material discovery increasingly relies on artificial intelligence and machine learning, collectively termed "AI/ML". A key challenge in using AI is ensuring that human scientists trust the models are valid and reliable.…

Materials Science · Physics 2025-12-02 Benhour Amirian , Ashley S. Dale , Sergei Kalinin , Jason Hattrick-Simpers

Many promising-looking ideas in AI research fail to deliver, but their validation takes substantial human labor and compute. Predicting an idea's chance of success is thus crucial for accelerating empirical AI research, a skill that even…

Artificial Intelligence · Computer Science 2025-06-03 Jiaxin Wen , Chenglei Si , Yueh-han Chen , He He , Shi Feng

Large language models (LLMs) have shown potential in assisting scientific research, yet their ability to discover high-quality research hypotheses remains unexamined due to the lack of a dedicated benchmark. To address this gap, we…

Computation and Language · Computer Science 2026-04-21 Yujie Liu , Zonglin Yang , Tong Xie , Jinjie Ni , Ben Gao , Yuqiang Li , Shixiang Tang , Wanli Ouyang , Erik Cambria , Dongzhan Zhou

AI-assisted research is crossing a threshold: fully automated systems can now generate research papers for as little as $15, while long-horizon agents can execute experiments, draft manuscripts, and simulate critique with minimal human…

Frontier scientific reasoning is rapidly emerging as a key foundation for advancing AI agents in automated scientific discovery. Deep research agents offer a promising approach to this challenge. These models develop robust problem-solving…

Artificial Intelligence · Computer Science 2026-05-27 Tianshi Zheng , Rui Wang , Xiyun Li , Kelvin Kiu Wai Tam , Newt Nguyen Kim Hue Nam , Wei Fan , Yangqiu Song , Tianqing Fang

Puzzlehunts are a genre of complex, multi-step puzzles lacking well-defined problem definitions. In contrast to conventional reasoning benchmarks consisting of tasks with clear instructions and constrained environments, puzzlehunts requires…

The advancements of large language models (LLMs) have piqued growing interest in developing LLM-based language agents to automate scientific discovery end-to-end, which has sparked both excitement and skepticism about their true…

With the rapid growth of research publications, empowering scientists to keep oversight over the scientific progress is of paramount importance. In this regard, the Leaderboards facet of information organization provides an overview on the…

Computation and Language · Computer Science 2021-09-28 Salomon Kabongo , Jennifer D'Souza , Sören Auer

Language models are increasingly used in scientific discovery to generate hypotheses, propose candidate solutions, implement systems, and iteratively refine them. At the core of these trial-and-error loops lies evaluation: the process of…

Artificial intelligence and machine learning have shown great promise in their ability to accelerate novel materials discovery. As researchers and domain scientists seek to unify and consolidate chemical knowledge, the case for models with…

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

Reasoning paths are reliable information in knowledge graph completion (KGC) in which algorithms can find strong clues of the actual relation between entities. However, in real-world applications, it is difficult to guarantee that…

Information Retrieval · Computer Science 2025-10-08 Yanning Hou , Sihang Zhou , Ke Liang , Lingyuan Meng , Xiaoshu Chen , Ke Xu , Siwei Wang , Xinwang Liu , Jian Huang

The promise of autonomous scientific discovery (ASD) hinges not only on answering questions, but also on knowing which questions to ask. Most recent works in ASD explore the use of large language models (LLMs) in goal-driven settings,…

The current structure-centric paradigm in artificial intelligence (AI)-driven materials discovery, despite delivering thousands of candidate structures, is stalling at a critical barrier: the synthesizability gap. We argue that closing this…

Materials Science · Physics 2026-05-04 Guillaume Lambard

In this paper, we introduce the map-language navigation task where an agent executes natural language instructions and moves to the target position based only on a given 3D semantic map. To tackle the task, we design the instruction-aware…

Artificial Intelligence · Computer Science 2022-09-27 Zehao Wang , Mingxiao Li , Minye Wu , Marie-Francine Moens , Tinne Tuytelaars

The macroeconomic climate influences operations with regard to, e.g., raw material prices, financing, supply chain utilization and demand quotas. In order to adapt to the economic environment, decision-makers across the public and private…

Machine Learning · Statistics 2018-03-13 Stefan Feuerriegel , Julius Gordon

This paper introduces a pioneering approach to artificial intelligence research, embodied in our O1 Replication Journey. In response to the announcement of OpenAI's groundbreaking O1 model, we embark on a transparent, real-time exploration…

Artificial Intelligence · Computer Science 2024-10-28 Yiwei Qin , Xuefeng Li , Haoyang Zou , Yixiu Liu , Shijie Xia , Zhen Huang , Yixin Ye , Weizhe Yuan , Hector Liu , Yuanzhi Li , Pengfei Liu