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Large Language Models (LLMs) demonstrate promising capabilities in solving scientific problems but often suffer from the issue of hallucination. While integrating LLMs with tools can mitigate this issue, models fine-tuned on tool usage…

Machine Learning · Computer Science 2025-06-23 Bohan Lyu , Yadi Cao , Duncan Watson-Parris , Leon Bergen , Taylor Berg-Kirkpatrick , Rose Yu

Current Large Language Model (LLM) agents demonstrate strong reasoning and tool use capabilities, but often lack self-awareness, failing to balance these approaches effectively. This imbalance leads to Tool Overuse, where models…

Artificial Intelligence · Computer Science 2025-05-27 Cheng Qian , Emre Can Acikgoz , Hongru Wang , Xiusi Chen , Avirup Sil , Dilek Hakkani-Tür , Gokhan Tur , Heng Ji

As large language models (LLMs) advance, their inability to autonomously execute tasks by directly interacting with external tools remains a critical limitation. Traditional methods rely on inputting tool descriptions as context, which is…

Computation and Language · Computer Science 2025-04-01 Renxi Wang , Xudong Han , Lei Ji , Shu Wang , Timothy Baldwin , Haonan Li

Large language models (LLMs) have achieved remarkable performance in recent years but are fundamentally limited by the underlying training data. To improve models beyond the training data, recent works have explored how LLMs can be used to…

Computation and Language · Computer Science 2025-03-04 Vighnesh Subramaniam , Yilun Du , Joshua B. Tenenbaum , Antonio Torralba , Shuang Li , Igor Mordatch

As deep learning continues to evolve, the need for data efficiency becomes increasingly important. Considering labeling large datasets is both time-consuming and expensive, active learning (AL) provides a promising solution to this…

Machine Learning · Computer Science 2025-05-21 Yifeng Wang , Xueying Zhan , Siyu Huang

Large Language Models (LLMs) can extend their parameter knowledge limits by adopting the Tool-Integrated Reasoning (TIR) paradigm. However, existing LLM-based agent training framework often focuses on answers' accuracy, overlooking specific…

Artificial Intelligence · Computer Science 2026-01-21 Yifei Chen , Guanting Dong , Zhicheng Dou

Molecular editing-modifying a given molecule to improve desired properties-is a fundamental task in drug discovery. While LLMs hold the potential to solve this task using natural language to drive the editing, straightforward prompting…

Machine Learning · Computer Science 2026-02-10 Khiem Le , Ting Hua , Nitesh V. Chawla

With the development of artificial intelligence (AI), large language models (LLM) are widely used in many fields. However, the reasoning ability of LLM is still very limited when it comes to mathematical reasoning. Mathematics plays an…

Computation and Language · Computer Science 2024-08-06 Wenbei Xie , Donglin Liu , Haoran Yan , Wenjie Wu , Zongyang Liu

Large Language Models (LLMs) enhance their problem-solving capability by utilizing external tools. However, in open-world scenarios with massive and evolving tool repositories, existing methods relying on static embedding retrieval or…

Computation and Language · Computer Science 2026-04-16 Shouzheng Huang , Meishan Zhang , Baotian Hu , Min Zhang

With the rapid advancement of large language models (LLMs) technologies, their application in the domain of autonomous driving has become increasingly widespread. However, existing methods suffer from unstructured reasoning, poor…

Artificial Intelligence · Computer Science 2026-01-09 Chang Zhao , Zheming Yang , Yunqing Hu , Qi Guo , Zijian Wang , Pengcheng Li , Wen Ji

The combination of Reinforcement Learning (RL) with deep learning has led to a series of impressive feats, with many believing (deep) RL provides a path towards generally capable agents. However, the success of RL agents is often highly…

This work describes the selection approach and analysis of existing AutoML frameworks regarding their capability of a) incorporating Quantum Machine Learning (QML) algorithms into this automated solving approach of the AutoML framing and b)…

Machine Learning · Computer Science 2023-10-09 Dennis Klau , Marc Zöller , Christian Tutschku

Table reasoning requires models to jointly perform comprehensive semantic understanding and precise numerical operations. Although recent large language model (LLM)-based methods have achieved promising results, most of them still rely on a…

Artificial Intelligence · Computer Science 2025-12-23 Chuang Jiang , Mingyue Cheng , Xiaoyu Tao , Qingyang Mao , Jie Ouyang , Qi Liu

Large Language Model (LLM) agents have shown stunning results in complex tasks, yet they often operate in isolation, failing to learn from past experiences. Existing memory-based methods primarily store raw trajectories, which are often…

Large Language Models (LLMs) can enhance their reasoning capabilities by using external tools. However, many tasks lack predefined tools. Prior works have explored instructing LLMs to generate tools on their own, but such approaches depend…

Computation and Language · Computer Science 2026-03-03 Xiao Liu , Da Yin , Zirui Wu , Yansong Feng

As LLM-based agents increasingly rely on external tools, it is important to evaluate their ability to sustain tool-grounded reasoning beyond familiar workflows and short-range interactions. We introduce AgentEscapeBench, an…

Artificial Intelligence · Computer Science 2026-05-21 Zhengkang Guo , Yiyang Li , Lin Qiu , Xiaohua Wang , Jingwen Xv , Dongyu Ru , Xiaoyu Li , Xiaoqing Zheng , Xuezhi Cao , Xunliang Cai

Drug discovery frequently loses momentum when data, expertise, and tools are scattered, slowing design cycles. To shorten this loop we built a hierarchical, tool using agent framework that automates molecular optimisation. A Principal…

Machine Learning · Computer Science 2025-08-06 Atabey Ünlü , Phil Rohr , Ahmet Celebi

While Large Language Models (LLMs) excel in certain reasoning tasks, they struggle in multi-agent games where the final outcome depends on the joint strategies of all agents. In multi-agent games, the non-stationarity of other agents brings…

Artificial Intelligence · Computer Science 2026-05-26 Yidong He , Yutao Lai , Pengxu Yang , Jiarui Gan , Jiexin Wang , Yi Cai , Mengchen Zhao

Training large language models (LLMs) to reason via reinforcement learning (RL) significantly improves their problem-solving capabilities. In agentic settings, existing methods like ReAct prompt LLMs to explicitly plan before every action;…

Multimodal Large Language Models (MLLMs) are evolving from passive observers into active agents, solving problems through Visual Expansion (invoking visual tools) and Knowledge Expansion (open-web search). However, existing evaluations fall…

Artificial Intelligence · Computer Science 2026-04-06 Qianshan Wei , Yishan Yang , Siyi Wang , Jinglin Chen , Binyu Wang , Jiaming Wang , Shuang Chen , Zechen Li , Yang Shi , Yuqi Tang , Weining Wang , Yi Yu , Chaoyou Fu , Qi Li , Yi-Fan Zhang