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Large Language Models are being increasingly deployed as the decision-making core of autonomous agents capable of effecting change in external environments. Yet, in conversational benchmarks, which simulate real-world customer-centric issue…

Computation and Language · Computer Science 2026-04-29 Amir Saeidi , Venkatesh Mishra , Souradeep Mukhopadhyay , Gaowen Liu , Ali Payani , Jayanth Srinivasa , Chitta Baral

Large Language Model (LLM) agents are rapidly improving to handle increasingly complex web-based tasks. Most of these agents rely on general-purpose, proprietary models like GPT-4 and focus on designing better prompts to improve their…

Computation and Language · Computer Science 2024-12-06 Junhong Shen , Atishay Jain , Zedian Xiao , Ishan Amlekar , Mouad Hadji , Aaron Podolny , Ameet Talwalkar

Advancements in large language models (LLMs) allow them to address diverse questions using human-like interfaces. Still, limitations in their training prevent them from answering accurately in scenarios that could benefit from multiple…

Artificial Intelligence · Computer Science 2025-04-09 Yoshitaka Inoue , Tianci Song , Xinling Wang , Augustin Luna , Tianfan Fu

The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional drug development--especially for small molecule…

Biomolecules · Quantitative Biology 2025-04-01 Bowen Gao , Yanwen Huang , Yiqiao Liu , Wenxuan Xie , Wei-Ying Ma , Ya-Qin Zhang , Yanyan Lan

Large language models (LLMs) have shown impressive capabilities in code generation. However, because most LLMs are trained on public domain corpora, directly applying them to real-world software development often yields low success rates,…

Artificial Intelligence · Computer Science 2026-03-26 Shuai Wang , Dhasarathy Parthasarathy , Robert Feldt , Yinan Yu

With the advancement of web techniques, they have significantly revolutionized various aspects of people's lives. Despite the importance of the web, many tasks performed on it are repetitive and time-consuming, negatively impacting overall…

Artificial Intelligence · Computer Science 2025-08-06 Liangbo Ning , Ziran Liang , Zhuohang Jiang , Haohao Qu , Yujuan Ding , Wenqi Fan , Xiao-yong Wei , Shanru Lin , Hui Liu , Philip S. Yu , Qing Li

Materials discovery relies on high-throughput, high-fidelity simulation techniques such as Density Functional Theory (DFT), which require years of training, extensive parameter fine-tuning and systematic error handling. To address these…

Artificial Intelligence · Computer Science 2025-07-22 Ziqi Wang , Hongshuo Huang , Hancheng Zhao , Changwen Xu , Shang Zhu , Jan Janssen , Venkatasubramanian Viswanathan

Diffusion Language Models (DLMs) have emerged as a promising new paradigm for text generative modeling, potentially addressing limitations of autoregressive (AR) models. However, current DLMs have been studied at a smaller scale compared to…

Computation and Language · Computer Science 2025-06-03 Shansan Gong , Shivam Agarwal , Yizhe Zhang , Jiacheng Ye , Lin Zheng , Mukai Li , Chenxin An , Peilin Zhao , Wei Bi , Jiawei Han , Hao Peng , Lingpeng Kong

Scientific workflows in computational chemistry and materials science typically involve multiple interdependent steps, such as model preparation, system construction, simulation execution, and data analysis, that researchers have refined…

Multi-Modal Large Language Models (MLLMs), despite being successful, exhibit limited generality and often fall short when compared to specialized models. Recently, LLM-based agents have been developed to address these challenges by…

Computation and Language · Computer Science 2024-10-08 Binxu Li , Tiankai Yan , Yuanting Pan , Jie Luo , Ruiyang Ji , Jiayuan Ding , Zhe Xu , Shilong Liu , Haoyu Dong , Zihao Lin , Yixin Wang

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

Recent advances in large language models (LLMs) have inspired new paradigms for document reranking. While this paradigm better exploits the reasoning and contextual understanding capabilities of LLMs, most existing LLM-based rerankers rely…

Information Retrieval · Computer Science 2026-02-16 Qi Liu , Kun Ai , Jiaxin Mao , Yanzhao Zhang , Mingxin Li , Dingkun Long , Pengjun Xie , Fengbin Zhu , Ji-Rong Wen

The rapid advancement of Large Language Models (LLMs) has driven novel applications across diverse domains, with LLM-based agents emerging as a crucial area of exploration. This survey presents a comprehensive analysis of LLM-based agents…

Artificial Intelligence · Computer Science 2025-11-25 Ke Chen , Peiran Wang , Yaoning Yu , Xianyang Zhan , Haohan Wang

Microfluidic devices have emerged as powerful tools in various laboratory applications, but the complexity of their design limits accessibility for many practitioners. While progress has been made in microfluidic design automation (MFDA), a…

Artificial Intelligence · Computer Science 2026-02-25 Jasper Davidson , Skylar Stockham , Allen Boston , Ashton Snelgrove , Valerio Tenace , Pierre-Emmanuel Gaillardon

Large language models (LLMs) are revolutionizing self driving laboratories (SDLs) for materials research, promising unprecedented acceleration of scientific discovery. However, current SDL implementations rely on rigid protocols that fail…

Pharmaceutical three-dimensional (3D) printing is an advanced fabrication technology with the potential to enable truly personalised dosage forms. Recent studies have integrated artificial intelligence (AI) to accelerate formulation and…

Artificial Intelligence · Computer Science 2026-05-19 Adeshola Okubena , Yusuf Ali Mohammed , Moe Elbadawi

Document Question Answering (DocQA) is a very common task. Existing methods using Large Language Models (LLMs) or Large Vision Language Models (LVLMs) and Retrieval Augmented Generation (RAG) often prioritize information from a single…

Machine Learning · Computer Science 2025-03-19 Siwei Han , Peng Xia , Ruiyi Zhang , Tong Sun , Yun Li , Hongtu Zhu , Huaxiu Yao

Computational fluid dynamics (CFD) has been the main workhorse of computational physics. Yet its steep learning curve and fragmented, multi-stage workflow create significant barriers. To address these challenges, we present Foam-Agent, a…

Artificial Intelligence · Computer Science 2026-03-06 Ling Yue , Nithin Somasekharan , Tingwen Zhang , Yadi Cao , Zhangze Chen , Shimin Di , Shaowu Pan

Large Language Models (LLMs) based agents are transforming the programming language landscape by facilitating learning for beginners, enabling code generation, and optimizing documentation workflows. Hardware Description Languages (HDLs),…

Hardware Architecture · Computer Science 2025-01-03 Mark Zakharov , Farzaneh Rabiei Kashanaki , Jose Renau

Tables, figures, and listings (TFLs) are essential tools for summarizing clinical trial data. Creation of TFLs for reporting activities is often a time-consuming task encountered routinely during the execution of clinical trials. This study…

Computation and Language · Computer Science 2024-09-20 Yumeng Yang , Peter Krusche , Kristyn Pantoja , Cheng Shi , Ethan Ludmir , Kirk Roberts , Gen Zhu