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Artificial intelligence (AI) is transforming the practice of science. Machine learning and large language models (LLMs) can generate hypotheses at a scale and speed far exceeding traditional methods, offering the potential to accelerate…

Artificial Intelligence · Computer Science 2025-12-18 Cristina Cornelio , Takuya Ito , Ryan Cory-Wright , Sanjeeb Dash , Lior Horesh

Large Language Models (LLMs) are transforming scientific hypothesis generation and validation by enabling information synthesis, latent relationship discovery, and reasoning augmentation. This survey provides a structured overview of…

Materials design often relies on human-generated hypotheses, a process inherently limited by cognitive constraints such as knowledge gaps and limited ability to integrate and extract knowledge implications, particularly when…

With recent Nobel Prizes recognising AI contributions to science, Large Language Models (LLMs) are transforming scientific research by enhancing productivity and reshaping the scientific method. LLMs are now involved in experimental design,…

The rapid evolution of artificial intelligence, particularly large language models, presents unprecedented opportunities for materials science research. We proposed and developed an AI materials scientist named MatPilot, which has shown…

Physics and Society · Physics 2024-11-14 Ziqi Ni , Yahao Li , Kaijia Hu , Kunyuan Han , Ming Xu , Xingyu Chen , Fengqi Liu , Yicong Ye , Shuxin Bai

The cognitive sciences aim to understand intelligence by formalizing underlying operations as computational models. Traditionally, this follows a cycle of discovery where researchers develop paradigms, collect data, and test predefined…

Artificial Intelligence · Computer Science 2026-03-24 Akshay K. Jagadish , Milena Rmus , Kristin Witte , Marvin Mathony , Marcel Binz , Eric Schulz

The emergence of AI Scientists has demonstrated remarkable potential in automating scientific research. However, current approaches largely conceptualize scientific discovery as a solitary optimization or search process, overlooking that…

Artificial Intelligence · Computer Science 2025-11-24 Qingbin Zeng , Bingbing Fan , Zhiyu Chen , Sijian Ren , Zhilun Zhou , Xuhua Zhang , Yuanyi Zhen , Fengli Xu , Yong Li , Tie-Yan Liu

The exponential growth of academic publications poses challenges for the research process, such as literature review and procedural planning. Large Language Models (LLMs) have emerged as powerful AI tools, especially when combined with…

Applied Physics · Physics 2025-02-13 Joaquin Ramirez-Medina , Mohammadmehdi Ataei , Alidad Amirfazli

The convergence of artificial intelligence and materials science presents a transformative opportunity, but achieving true acceleration in discovery requires moving beyond task-isolated, fine-tuned models toward agentic systems that plan,…

In this paper, we introduce LiveMind, a novel low-latency inference framework for large language model (LLM) inference which enables LLMs to perform inferences with incomplete user input. By reallocating computational processes to the input…

Artificial Intelligence · Computer Science 2024-11-07 Chuangtao Chen , Grace Li Zhang , Xunzhao Yin , Cheng Zhuo , Ulf Schlichtmann , Bing Li

The powerful reasoning capabilities of Large Language Models (LLMs) in mathematics and coding, combined with their ability to automate complex tasks through agentic frameworks, present unprecedented opportunities for accelerating scientific…

Artificial Intelligence · Computer Science 2025-05-27 Jiabin Tang , Lianghao Xia , Zhonghang Li , Chao Huang

Materials discovery and design are essential for advancing technology across various industries by enabling the development of application-specific materials. Recent research has leveraged Large Language Models (LLMs) to accelerate this…

Computation and Language · Computer Science 2025-02-11 Shrinidhi Kumbhar , Venkatesh Mishra , Kevin Coutinho , Divij Handa , Ashif Iquebal , Chitta Baral

The history of science is punctuated by serendipitous discoveries, where unexpected observations, rather than targeted hypotheses, opened new fields of inquiry. While modern autonomous laboratories excel at accelerating hypothesis testing,…

Artificial Intelligence · Computer Science 2025-08-12 Lance Yao , Suman Samantray , Ayana Ghosh , Kevin Roccapriore , Libor Kovarik , Sarah Allec , Maxim Ziatdinov

Large language models (LLMs) are increasingly being used for complex research tasks such as literature review, idea generation, and scientific paper analysis, yet their ability to truly understand and process the intricate relationships…

Computation and Language · Computer Science 2025-06-11 Shashidhar Reddy Javaji , Yupeng Cao , Haohang Li , Yangyang Yu , Nikhil Muralidhar , Zining Zhu

Multimodal artificial intelligence (AI) systems have the potential to enhance clinical decision-making by interpreting various types of medical data. However, the effectiveness of these models across all medical fields is uncertain. Each…

Large Language Model (LLM) agents have shown great potential in addressing real-world data science problems. LLM-driven data science agents promise to automate the entire machine learning pipeline, yet their real-world effectiveness remains…

Computation and Language · Computer Science 2025-10-09 Yixin Ou , Yujie Luo , Jingsheng Zheng , Lanning Wei , Zhuoyun Yu , Shuofei Qiao , Jintian Zhang , Da Zheng , Yuren Mao , Yunjun Gao , Huajun Chen , Ningyu Zhang

As scientific research becomes increasingly complex, innovative tools are needed to manage vast data, facilitate interdisciplinary collaboration, and accelerate discovery. Large language models (LLMs) are now evolving into LLM-based…

Artificial Intelligence · Computer Science 2026-02-03 Shuo Ren , Can Xie , Pu Jian , Zhenjiang Ren , Chunlin Leng , Jiajun Zhang

Assessing the veracity of online content has become increasingly critical. Large language models (LLMs) have recently enabled substantial progress in automated veracity assessment, including automated fact-checking and claim verification…

Computation and Language · Computer Science 2026-04-14 Yupeng Cao , Chengyang He , Yangyang Yu , Ping Wang , K. P. Subbalakshmi

This paper explores a top-down approach to automating incremental advances in machine learning research through component-level innovation, facilitated by Large Language Models (LLMs). Our framework systematically generates novel…

Machine Learning · Computer Science 2024-09-10 Shervin Ardeshir

Given the remarkable performance of Large Language Models (LLMs), an important question arises: Can LLMs conduct human-like scientific research and discover new knowledge, and act as an AI scientist? Scientific discovery is an iterative…

Machine Learning · Computer Science 2025-02-24 Tingting Chen , Srinivas Anumasa , Beibei Lin , Vedant Shah , Anirudh Goyal , Dianbo Liu
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