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Large-language-model (LLM) agents exhibit complex, context-sensitive behaviour that quickly renders static benchmarks and ad-hoc manual testing obsolete. We present Neo, a configurable, multi-agent framework that automates realistic,…

A wide range of real-world applications is characterized by their symbolic nature, necessitating a strong capability for symbolic reasoning. This paper investigates the potential application of Large Language Models (LLMs) as symbolic…

Computation and Language · Computer Science 2024-01-18 Meng Fang , Shilong Deng , Yudi Zhang , Zijing Shi , Ling Chen , Mykola Pechenizkiy , Jun Wang

In transportation system demand modeling and simulation, agent-based models and microsimulations are current state-of-the-art approaches. However, existing agent-based models still have some limitations on behavioral realism and resource…

Artificial Intelligence · Computer Science 2025-04-08 Tianming Liu , Jirong Yang , Yafeng Yin

The rapid advancement of large language models (LLMs) has led to significant improvements in natural language processing but also poses challenges due to their high computational and energy demands. This paper introduces a series of…

Computation and Language · Computer Science 2024-06-27 Dylan Hillier , Leon Guertler , Cheston Tan , Palaash Agrawal , Chen Ruirui , Bobby Cheng

Advances in large language models (LLMs) have recently opened new and promising avenues for small-molecule drug discovery. Yet existing LLM-based approaches for molecular generation often suffer from high rates of invalid and low-quality…

Machine Learning · Computer Science 2026-05-15 Andrew Y. Zhou , Sharvaree Vadgama , Sumanth Varambally , Peter Eckmann , Michael K. Gilson , Rose Yu

Large Audio-Language Models (LALMs) perform well on audio understanding tasks but lack multistep reasoning and tool-calling found in recent Large Language Models (LLMs). This paper presents AudioToolAgent, a framework that coordinates…

Sound · Computer Science 2026-02-16 Gijs Wijngaard , Elia Formisano , Michel Dumontier , Jenia Jitsev

This paper presents a novel design of a multi-agent system framework that applies large language models (LLMs) to automate the parametrization of simulation models in digital twins. This framework features specialized LLM agents tasked with…

Artificial Intelligence · Computer Science 2024-07-23 Yuchen Xia , Daniel Dittler , Nasser Jazdi , Haonan Chen , Michael Weyrich

Modern coding agents increasingly delegate specialized subtasks to subagents, which are smaller, focused agentic loops that handle narrow responsibilities like search, debugging or terminal execution. This architectural pattern keeps the…

Artificial Intelligence · Computer Science 2026-05-06 Spandan Garg , Vikram Nitin , Yufan Huang

The use of generative artificial intelligence (AI) models is becoming ubiquitous in many fields. Though progress continues to be made, general purpose large language AI models (LLM) show a tendency to deliver creative answers, often called…

Molecular Networks · Quantitative Biology 2025-07-08 Pranta Saha , Joyce Reimer , Brook Byrns , Connor Burbridge , Neeraj Dhar , Jeffrey Chen , Steven Rayan , Gordon Broderick

This paper introduces a novel approach using Large Language Models (LLMs) integrated into an agent framework for flexible and effective personal mobility generation. LLMs overcome the limitations of previous models by effectively processing…

Artificial Intelligence · Computer Science 2024-10-29 Jiawei Wang , Renhe Jiang , Chuang Yang , Zengqing Wu , Makoto Onizuka , Ryosuke Shibasaki , Noboru Koshizuka , Chuan Xiao

Inspired by the insights in cognitive science with respect to human memory and reasoning mechanism, a novel evolvable LLM-based (Large Language Model) agent framework is proposed as REMEMBERER. By equipping the LLM with a long-term…

Computation and Language · Computer Science 2023-10-31 Danyang Zhang , Lu Chen , Situo Zhang , Hongshen Xu , Zihan Zhao , Kai Yu

Large language models (LLMs) show remarkable potential to act as computer agents, enhancing human productivity and software accessibility in multi-modal tasks that require planning and reasoning. However, measuring agent performance in…

Large language model (LLM)-based multi-agent systems enable expressive agent reasoning but are expensive to scale and poorly calibrated for timestep-aligned state-transition simulation, while classical agent-based models (ABMs) offer…

Multiagent Systems · Computer Science 2026-02-10 Kavana Venkatesh , Yinhan He , Jundong Li , Jiaming Cui

This paper investigates the effectiveness of small language models (SLMs) for agentic tasks (function/tool/API calling) with a focus on running agents on edge devices without reliance on cloud infrastructure. We evaluate SLMs using the…

Machine Learning · Computer Science 2025-12-01 Mohd Ariful Haque , Fahad Rahman , Kishor Datta Gupta , Khalil Shujaee , Roy George

Therapeutic development is a costly and high-risk endeavor that is often plagued by high failure rates. To address this, we introduce TxGemma, a suite of efficient, generalist large language models (LLMs) capable of therapeutic property…

Artificial Intelligence · Computer Science 2025-04-09 Eric Wang , Samuel Schmidgall , Paul F. Jaeger , Fan Zhang , Rory Pilgrim , Yossi Matias , Joelle Barral , David Fleet , Shekoofeh Azizi

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 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

Large language models (LLMs) have recently been proposed as general-purpose agents for experimental design, with claims that they can perform in-context experimental design. We evaluate this hypothesis using both open- and closed-source…

Machine Learning · Computer Science 2025-09-29 Rushil Gupta , Jason Hartford , Bang Liu

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) and LLM-based agents show great promise in accelerating scientific research. Existing benchmarks for measuring this potential and guiding future development continue to evolve from pure recall and rote knowledge…