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In this work, we investigate the potential of large language models (LLMs) based agents to automate data science tasks, with the goal of comprehending task requirements, then building and training the best-fit machine learning models.…

Machine Learning · Computer Science 2024-05-29 Siyuan Guo , Cheng Deng , Ying Wen , Hechang Chen , Yi Chang , Jun Wang

Recent breakthroughs in Large Language Models (LLMs), such as GPT-3 and Codex, now enable software developers to generate code based on a natural language prompt. Within computer science education, researchers are exploring the potential…

Computers and Society · Computer Science 2022-12-13 Stephen MacNeil , Andrew Tran , Juho Leinonen , Paul Denny , Joanne Kim , Arto Hellas , Seth Bernstein , Sami Sarsa

To accelerate mechanical design and enhance design quality and innovation, we present a Multidisciplinary Design and Optimization (MDO) Agent driven by Large Language Models (LLMs). The agent semi-automates the end-to-end workflow by…

Human-Computer Interaction · Computer Science 2025-11-25 Bingkun Guo , Wentian Li , Xiaojian Liu , Jiaqi Luo , Zibin Yu , Dalong Dong , Shuyou Zhang , Yiming Zhang

Large Language Model (LLM) has demonstrated significant success in a range of natural language processing (NLP) tasks within general domain. The emergence of LLM has introduced innovative methodologies across diverse fields, including the…

Information Retrieval · Computer Science 2025-07-30 Jiheng Liang , Zujie Xie , Ziru Yu , Xiangyang Yu

We present MolLingo, a multi-agent system that emulates the reasoning process of a chemist to automate molecular design. Existing LLM-based approaches either operate as standalone generative models without access to external tools or lack…

Artificial Intelligence · Computer Science 2026-05-28 Thao Nguyen , Heng Ji

Large language models (LLMs), such as ChatGPT/GPT-4, have proven to be powerful tools in promoting the user experience as an AI assistant. The continuous works are proposing multi-modal large language models (MLLM), empowering LLMs with the…

Computation and Language · Computer Science 2023-10-23 Ziqiang Zheng , Jipeng Zhang , Tuan-Anh Vu , Shizhe Diao , Yue Him Wong Tim , Sai-Kit Yeung

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

This paper presents the Model Gateway, a management platform for managing machine learning (ML) and scientific computational models in the drug discovery pipeline. The platform supports Large Language Model (LLM) Agents and Generative…

Software Engineering · Computer Science 2025-12-08 Yan-Shiun Wu , Nathan A. Morin

Molecular property prediction is crucial for drug discovery and materials science, yet existing approaches suffer from limited interpretability, poor cross-task generalization, and lack of chemical reasoning capabilities. Traditional…

Machine Learning · Computer Science 2025-10-20 Jiaxi Zhuang , Yaorui Shi , Jue Hou , Yunong He , Mingwei Ye , Mingjun Xu , Yuming Su , Linfeng Zhang , Ying Qian , Linfeng Zhang , Guolin Ke , Hengxing Cai

The integration of Large Language Models (LLMs) into engineering workflows presents new opportunities for making computational tools more accessible. Especially where such tools remain underutilized due to technical or expertise barriers,…

Artificial Intelligence · Computer Science 2026-02-19 Yinon Goldshtein , Gal Perelman , Assaf Schuster , Avi Ostfeld

As large-scale distributed energy resources are integrated into the active distribution networks (ADNs), effective energy management in ADNs becomes increasingly prominent compared to traditional distribution networks. Although advanced…

Systems and Control · Electrical Eng. & Systems 2024-12-03 Xu Yang , Chenhui Lin , Haotian Liu , Wenchuan Wu

Constructing behavioral-level chiplet models (e.g., SystemC) is crucial for early-stage heterogeneous architecture exploration. Traditional manual modeling is notoriously time-consuming and error-prone. Recently, Large Language Models…

Hardware Architecture · Computer Science 2026-03-24 Yiwei Wu , Yifan Wu , Yunhao Xiong , Dengwei Zhao , Jiaxuan Shen , Jianfei Jiang , Guanghui He , Shikui Tu , Yanan Sun

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

Large Language Models (LLMs) have shown promise in automated code generation but typically excel only in simpler tasks such as generating standalone code units. Real-world software development, however, often involves complex code…

Software Engineering · Computer Science 2024-08-12 Kechi Zhang , Jia Li , Ge Li , Xianjie Shi , Zhi Jin

Recently, Diffusion Large Language Models (dLLMs) have demonstrated unique efficiency advantages, enabled by their inherently parallel decoding mechanism and flexible generation paradigm. Meanwhile, despite the rapid advancement of Search…

Artificial Intelligence · Computer Science 2026-02-10 Jiahao Zhao , Shaoxuan Xu , Zhongxiang Sun , Fengqi Zhu , Jingyang Ou , Yuling Shi , Chongxuan Li , Xiao Zhang , Jun Xu

Activation steering has emerged as a promising approach for efficiently adapting large language models (LLMs) to downstream behaviors. However, most existing steering methods rely on a single static direction per task or concept, making…

With the rapid advancement of large language models (LLMs), extensive research has been conducted to investigate the code generation capabilities of LLMs. However, existing efforts primarily focus on general-domain tasks, leaving LLMs' code…

Software Engineering · Computer Science 2025-03-18 Dewu Zheng , Yanlin Wang , Ensheng Shi , Xilin Liu , Yuchi Ma , Hongyu Zhang , Zibin Zheng

Large Language Models (LLMs) have shown remarkable capabilities in code generation tasks, yet they face significant limitations in handling complex, long-context programming challenges and demonstrating complex compositional reasoning…

Artificial Intelligence · Computer Science 2025-01-14 Amr Almorsi , Mohanned Ahmed , Walid Gomaa

Multimodal Large Language Models (MLLMs) are set to transform how machines process and generate human-like responses by integrating diverse modalities such as text, images, and code. Yet, effectively harnessing their capabilities hinges on…

Artificial Intelligence · Computer Science 2025-04-15 Anwesha Mohanty , Venkatesh Balavadhani Parthasarathy , Arsalan Shahid