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Large Atomistic Models (LAMs) have undergone remarkable progress recently, emerging as universal or fundamental representations of the potential energy surface defined by the first-principles calculations of atomistic systems. However, our…

As Large Language Models (LLMs) achieve significant breakthroughs in complex reasoning tasks, evaluating their proficiency in science, technology, engineering, and mathematics (STEM) has become a primary method for measuring machine…

Computation and Language · Computer Science 2026-02-04 Xuzhao Li , Xuchen Li , Jian Zhao , Shiyu Hu

Although large language models (LLMs) have shown exceptional capabilities across a wide range of tasks, reliable evaluation remains a critical challenge due to data contamination, opaque operation, and subjective preferences. To address…

Artificial Intelligence · Computer Science 2026-04-15 Qianhong Guo , Wei Xie , Xiaofang Cai , Enze Wang , Shuoyoucheng Ma , Xiaobing Sun , Tian Xia , Kai Chen , Xiaofeng Wang , Baosheng Wang

Large language models (LLMs) have sparked growing interest in machine learning research agents that can autonomously propose ideas and conduct experiments. However, existing benchmarks predominantly adopt an engineering-oriented…

Computation and Language · Computer Science 2026-02-26 Qiran Zou , Hou Hei Lam , Wenhao Zhao , Yiming Tang , Tingting Chen , Samson Yu , Tianyi Zhang , Chang Liu , Xiangyang Ji , Dianbo Liu

General-purposed embodied agents are designed to understand the users' natural instructions or intentions and act precisely to complete universal tasks. Recently, methods based on foundation models especially Vision-Language-Action models…

Multimodal Large Language Models (MLLMs) are gaining increasing popularity in both academia and industry due to their remarkable performance in various applications such as visual question answering, visual perception, understanding, and…

Computation and Language · Computer Science 2024-09-09 Jian Li , Weiheng Lu , Hao Fei , Meng Luo , Ming Dai , Min Xia , Yizhang Jin , Zhenye Gan , Ding Qi , Chaoyou Fu , Ying Tai , Wankou Yang , Yabiao Wang , Chengjie Wang

To enable Large Language Models (LLMs) to function as conscious agents with generalizable reasoning capabilities, it is crucial that they possess the reasoning ability to comprehend situational changes (transitions) in distribution…

Computation and Language · Computer Science 2025-05-22 Weiqi Wang , Yangqiu Song

From pre-trained language model (PLM) to large language model (LLM), the field of natural language processing (NLP) has witnessed steep performance gains and wide practical uses. The evaluation of a research field guides its direction of…

Computation and Language · Computer Science 2023-08-16 Ziyu Zhuang , Qiguang Chen , Longxuan Ma , Mingda Li , Yi Han , Yushan Qian , Haopeng Bai , Zixian Feng , Weinan Zhang , Ting Liu

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

Applied Physics · Physics 2025-07-22 Adrian Ehrenhofer , Thomas Wallmersperger , Gianaurelio Cuniberti

Standard Chain-of-Thought (CoT) prompting empowers Large Language Models (LLMs) with reasoning capabilities, yet its reliance on linear natural language is inherently insufficient for effective world modeling in embodied tasks. While text…

Artificial Intelligence · Computer Science 2026-04-14 Hongyu Chen , Liang Lin , Guangrun Wang

Materials discovery and development are critical for addressing global challenges. Yet, the exponential growth in materials science literature comprising vast amounts of textual data has created significant bottlenecks in knowledge…

In current benchmarks for evaluating large language models (LLMs), there are issues such as evaluation content restriction, untimely updates, and lack of optimization guidance. In this paper, we propose a new paradigm for the measurement of…

Computation and Language · Computer Science 2024-07-11 Jin Liu , Qingquan Li , Wenlong Du

Large language models (LLMs), as a novel information technology, are seeing increasing adoption in the Architecture, Engineering, and Construction (AEC) field. They have shown their potential to streamline processes throughout the building…

Computation and Language · Computer Science 2026-02-17 Chen Liang , Zhaoqi Huang , Haofen Wang , Fu Chai , Chunying Yu , Huanhuan Wei , Zhengjie Liu , Yanpeng Li , Hongjun Wang , Ruifeng Luo , Xianzhong Zhao

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

Large language models (LLMs) have revolutionized many areas (e.g. natural language processing, software engineering, etc.) by achieving state-of-the-art performance on extensive downstream tasks. Aiming to achieve robust and general…

Artificial Intelligence · Computer Science 2024-01-18 Zhiming Li , Yushi Cao , Xiufeng Xu , Junzhe Jiang , Xu Liu , Yon Shin Teo , Shang-wei Lin , Yang Liu

The integration of artificial intelligence into various domains is rapidly increasing, with Large Language Models (LLMs) becoming more prevalent in numerous applications. This work is included in an overall project which aims to train an…

Computational Physics · Physics 2025-01-09 Christophe Bajan , Guillaume Lambard

Organic reaction mechanisms are the stepwise elementary reactions by which reactants form intermediates and products, and are fundamental to understanding chemical reactivity and designing new molecules and reactions. Although large…

Artificial Intelligence · Computer Science 2026-05-05 Ruiling Xu , Yifan Zhang , Qingyun Wang , Carl Edwards , Heng Ji

Large Language Models (LLMs) are increasingly described as possessing strong reasoning capabilities, supported by high performance on mathematical, logical, and planning benchmarks. However, most existing evaluations rely on aggregate…

Computation and Language · Computer Science 2026-04-16 Md. Fahad Ullah Utsho , Mohd. Ruhul Ameen , Akif Islam , Md. Golam Rashed , Dipankar Das

While extremely powerful and versatile at various tasks, the thinking capabilities of large language models (LLMs) are often put under scrutiny as they sometimes fail to solve problems that humans can systematically solve. However, recent…

Artificial Intelligence · Computer Science 2026-05-12 Ryan Albright , Golam Md Muktadir , Zarif Ikram , S M Jubaer , Mehrab Hossain , Dianbo Liu

Spatial reasoning plays a vital role in both human cognition and machine intelligence, prompting new research into language models' (LMs) capabilities in this regard. However, existing benchmarks reveal shortcomings in evaluating…

Computation and Language · Computer Science 2024-05-27 Fangjun Li , David C. Hogg , Anthony G. Cohn