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The rapid advancement of large language models (LLMs) has driven the development of agentic systems capable of autonomously performing complex tasks. Despite their impressive capabilities, LLMs remain constrained by their internal knowledge…

Information Retrieval · Computer Science 2025-08-19 Wenlin Zhang , Xiaopeng Li , Yingyi Zhang , Pengyue Jia , Yichao Wang , Huifeng Guo , Yong Liu , Xiangyu Zhao

Recent advances in AI and ML have transformed data science, yet increasing complexity and expertise requirements continue to hinder progress. Although crowd-sourcing platforms alleviate some challenges, high-level machine learning…

Recent advances in the intrinsic reasoning capabilities of large language models (LLMs) have given rise to LLM-based agent systems that exhibit near-human performance on a variety of automated tasks. However, although these systems share…

Artificial Intelligence · Computer Science 2025-08-26 Bingxi Zhao , Lin Geng Foo , Ping Hu , Christian Theobalt , Hossein Rahmani , Jun Liu

The advent of Large Language Models (LLMs) has significantly revolutionized web search. The emergence of LLM-based Search Agents marks a pivotal shift towards deeper, dynamic, autonomous information seeking. These agents can comprehend user…

Information Retrieval · Computer Science 2025-08-20 Yunjia Xi , Jianghao Lin , Yongzhao Xiao , Zheli Zhou , Rong Shan , Te Gao , Jiachen Zhu , Weiwen Liu , Yong Yu , Weinan Zhang

Foundation models (FMs) are catalyzing a transformative shift in materials science (MatSci) by enabling scalable, general-purpose, and multimodal AI systems for scientific discovery. Unlike traditional machine learning models, which are…

Machine Learning · Computer Science 2025-06-27 Minh-Hao Van , Prateek Verma , Chen Zhao , Xintao Wu

Multi-agent Large Language Model (LLM) systems have been leading the way in applied LLM research across a number of fields. One notable area is software development, where researchers have advanced the automation of code implementation,…

Software Engineering · Computer Science 2025-11-25 Vali Tawosi , Keshav Ramani , Salwa Alamir , Xiaomo Liu

AI agents are autonomous systems designed to perceive, reason, and act within dynamic environments. With the rapid advancements in generative AI (GenAI), large language models (LLMs) and multimodal large language models (MLLMs) have…

Artificial Intelligence · Computer Science 2025-07-03 Yinwang Ren , Yangyang Liu , Tang Ji , Xun Xu

Recent advancements in large language models (LLMs) have revealed their potential for achieving autonomous agents possessing human-level intelligence. However, existing benchmarks for evaluating LLM Agents either use static datasets,…

Computation and Language · Computer Science 2024-02-27 Junzhe Chen , Xuming Hu , Shuodi Liu , Shiyu Huang , Wei-Wei Tu , Zhaofeng He , Lijie Wen

We introduce Meta MLGym and MLGym-Bench, a new framework and benchmark for evaluating and developing LLM agents on AI research tasks. This is the first Gym environment for machine learning (ML) tasks, enabling research on reinforcement…

Large language models (LLMs) have demonstrated remarkable capabilities across a range of text-generation tasks. However, LLMs still struggle with problems requiring multi-step decision-making and environmental feedback, such as online…

Artificial Intelligence · Computer Science 2025-02-18 Zhenfang Chen , Delin Chen , Rui Sun , Wenjun Liu , Chuang Gan

AI agents could accelerate scientific discovery by automating hypothesis formation, experiment design, coding, execution, and analysis, yet existing benchmarks probe narrow skills in simplified settings. To address this gap, we introduce…

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…

Since the advent of Large Language Models (LLMs), various research based on such models have maintained significant academic attention and impact, especially in AI and robotics. In this paper, we propose a multi-agent framework with LLMs to…

Robotics · Computer Science 2025-05-12 Junhong Chen , Ziqi Yang , Haoyuan G Xu , Dandan Zhang , George Mylonas

The emergence of large language model (LLM)-based agents has significantly advanced the development of autonomous machine learning (ML) engineering. However, the dominant prompt-based paradigm exhibits limitations: smaller models lack the…

Computation and Language · Computer Science 2026-05-04 Zexi Liu , Jingyi Chai , Xinyu Zhu , Shuo Tang , Rui Ye , Bo Zhang , Lei Bai , Siheng Chen

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

Training AI models has always been challenging, especially when there is a need for custom models to provide personalized services. Algorithm engineers often face a lengthy process to iteratively develop models tailored to specific business…

Artificial Intelligence · Computer Science 2023-11-27 Haoyuan Li , Hao Jiang , Tianke Zhang , Zhelun Yu , Aoxiong Yin , Hao Cheng , Siming Fu , Yuhao Zhang , Wanggui He

High-dimensional data remains a pervasive challenge in machine learning, often undermining model interpretability and computational efficiency. While Large Language Models (LLMs) have shown promise for dimensionality reduction through…

Machine Learning · Computer Science 2025-10-08 Mohamed Bal-Ghaoui , Fayssal Sabri

In the age of large language models (LLMs), autonomous agents have emerged as a powerful paradigm for achieving general intelligence. These agents dynamically leverage tools, memory, and reasoning capabilities to accomplish user-defined…

Artificial Intelligence · Computer Science 2025-08-05 Chaojia Yu , Zihan Cheng , Hanwen Cui , Yishuo Gao , Zexu Luo , Yijin Wang , Hangbin Zheng , Yong Zhao

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

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