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Large Language Model (LLM) agents have demonstrated remarkable capabilities in organizing and executing complex tasks, and many such agents are now widely used in various application scenarios. However, developing these agents requires…

Artificial Intelligence · Computer Science 2025-10-01 Chenglin Yu , Yang Yu , Songmiao Wang , Yucheng Wang , Yifan Yang , Jinjia Li , Ming Li , Hongxia Yang

The rapid advancement of artificial intelligence, particularly autonomous agentic systems based on Large Language Models (LLMs), presents new opportunities to accelerate drug discovery by improving in-silico modeling and reducing dependence…

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

Despite the impressive capabilities of Large Language Models (LLMs) on various tasks, they still struggle with scenarios that involves complex reasoning and planning. Recent work proposed advanced prompting techniques and the necessity of…

Computation and Language · Computer Science 2024-12-11 Ye Tian , Baolin Peng , Linfeng Song , Lifeng Jin , Dian Yu , Haitao Mi , Dong Yu

Multi-step agentic retrieval systems based on large language models (LLMs) have demonstrated remarkable performance in complex information search tasks. However, these systems still face significant challenges in practical applications,…

Machine Learning · Computer Science 2025-10-16 Chuzhan Hao , Wenfeng Feng , Yuewei Zhang , Hao Wang

Recent months have seen the emergence of a powerful new trend in which large language models (LLMs) are augmented to become autonomous language agents capable of performing objective oriented multi-step tasks on their own, rather than…

Can we leverage LLMs to model the process of discovering novel language model (LM) architectures? Inspired by real research, we propose a multi-agent LLM approach that simulates the conventional stages of research, from ideation and…

Artificial Intelligence · Computer Science 2025-06-26 Junyan Cheng , Peter Clark , Kyle Richardson

We develop a simple and straightforward methodology to create AI computer agents that can carry out diverse computer tasks and self-improve by developing tools and augmentations to enable themselves to solve increasingly complex tasks. As…

Artificial Intelligence · Computer Science 2024-04-19 Alex Sheng

Large language models (LLMs) excel at knowledge-intensive question answering and reasoning, yet their real-world deployment remains constrained by knowledge cutoff, hallucination, and limited interaction modalities. Augmenting LLMs with…

Computation and Language · Computer Science 2025-10-13 Daocheng Fu , Jianbiao Mei , Licheng Wen , Xuemeng Yang , Cheng Yang , Rong Wu , Tao Hu , Siqi Li , Yufan Shen , Xinyu Cai , Pinlong Cai , Botian Shi , Yong Liu , Yu Qiao

Large Language Models (LLMs) have shown remarkable capabilities in general natural language processing tasks but often fall short in complex reasoning tasks. Recent studies have explored human-like problem-solving strategies, such as…

Computation and Language · Computer Science 2023-12-19 Zhenran Xu , Senbao Shi , Baotian Hu , Jindi Yu , Dongfang Li , Min Zhang , Yuxiang Wu

Solving complex real-world tasks requires cycles of actions and observations. This is particularly true in science, where tasks require many cycles of analysis, tool use, and experimentation. Language agents are promising for automating…

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

Reward models are central to large language model (LLM) post-training. However, past work has shown that they can reward spurious or undesirable attributes such as length, format, hallucinations, and sycophancy. In this work, we introduce…

Machine Learning · Computer Science 2026-02-18 Atticus Wang , Iván Arcuschin , Arthur Conmy

The advances made by Large Language Models (LLMs) have led to the pursuit of LLM agents that can solve intricate, multi-step reasoning tasks. As with any research pursuit, benchmarking and evaluation are key corner stones to efficient and…

Artificial Intelligence · Computer Science 2024-04-10 Luca Gioacchini , Giuseppe Siracusano , Davide Sanvito , Kiril Gashteovski , David Friede , Roberto Bifulco , Carolin Lawrence

With advances in large language models (LLMs), researchers are creating new systems that can perform AI-driven analytics over large unstructured datasets. Recent work has explored executing such analytics queries using semantic operators --…

Artificial Intelligence · Computer Science 2025-09-04 Matthew Russo , Tim Kraska

Recent advancements in Large Language Models (LLMs) and related technologies such as Retrieval-Augmented Generation (RAG) and Diagram of Thought (DoT) have enabled the creation of autonomous intelligent systems capable of performing cluster…

Artificial Intelligence · Computer Science 2024-11-11 Honghao Shi , Longkai Cheng , Wenli Wu , Yuhang Wang , Xuan Liu , Shaokai Nie , Weixv Wang , Xuebin Min , Chunlei Men , Yonghua Lin

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

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

Designing high-performance system heuristics is a creative, iterative process requiring experts to form hypotheses and execute multi-step conceptual shifts. While Large Language Models (LLMs) show promise in automating this loop, they…

Artificial Intelligence · Computer Science 2026-03-24 Pantea Karimi , Kimia Noorbakhsh , Mohammad Alizadeh , Hari Balakrishnan

Optimization modeling underlies critical decision-making across industries, yet remains difficult to automate: natural-language problem descriptions must be translated into precise mathematical formulations and executable solver code.…

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