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The promise of AI-driven scientific discovery hinges on whether AI agents can autonomously design and execute the computational workflows that underpin modern science. Molecular dynamics (MD) simulation presents a natural test bed to…

Artificial Intelligence · Computer Science 2026-05-12 Vinay Kumar , Satyendra Rajput , Mausam , N. M. Anoop Krishnan

Persona agents, which are LLM agents conditioned to act according to an assigned persona, enable contextually rich and user aligned interactions across domains like education and healthcare. However, evaluating how faithfully these agents…

Autonomous language-model agents are increasingly evaluated on long-horizon tool-use tasks, but existing benchmarks rarely capture the complexity and nuance of real scientific work. To address this gap, we introduce Collider-Bench, a…

Machine Learning · Computer Science 2026-05-15 Darius A. Faroughy , Sofia Palacios Schweitzer , Ian Pang , Siddharth Mishra-Sharma , David Shih

Evaluation insights are limited by the availability of high-quality benchmarks. As models evolve, there is a need to create benchmarks that can measure progress on new and complex generative capabilities. However, manually creating new…

Machine Learning · Computer Science 2025-10-08 Natasha Butt , Varun Chandrasekaran , Neel Joshi , Besmira Nushi , Vidhisha Balachandran

Modeling human behavior in urban environments is fundamental for social science, behavioral studies, and urban planning. Prior work often rely on rigid, hand-crafted rules, limiting their ability to simulate nuanced intentions, plans, and…

Artificial Intelligence · Computer Science 2025-06-30 Nicolas Bougie , Narimasa Watanabe

Building generalist agents that can handle diverse tasks and evolve themselves across different environments is a long-term goal in the AI community. Large language models (LLMs) are considered a promising foundation to build such agents…

We present lilGym, a new benchmark for language-conditioned reinforcement learning in visual environments. lilGym is based on 2,661 highly-compositional human-written natural language statements grounded in an interactive visual…

Machine Learning · Computer Science 2023-05-30 Anne Wu , Kianté Brantley , Noriyuki Kojima , Yoav Artzi

Large Language Models (LLMs) and Vision Language Models (VLMs) possess extensive knowledge and exhibit promising reasoning abilities, however, they still struggle to perform well in complex, dynamic environments. Real-world tasks require…

As large language models (LLMs) continue to advance and gain widespread use, establishing systematic and reliable evaluation methodologies for LLMs and vision-language models (VLMs) has become essential to ensure their real-world…

Artificial Intelligence · Computer Science 2025-06-03 Jie Feng , Jun Zhang , Tianhui Liu , Xin Zhang , Tianjian Ouyang , Junbo Yan , Yuwei Du , Siqi Guo , Yong Li

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

The rise of embodied AI has greatly improved the possibility of general mobile agent systems. At present, many evaluation platforms with rich scenes, high visual fidelity and various application scenarios have been developed. In this paper,…

Robotics · Computer Science 2024-10-30 Haoran Li , Shasha Liu , Mingjun Ma , Guangzheng Hu , Yaran Chen , Dongbin Zhao

LLM-based user simulation is the primary mechanism for end-to-end agent evaluation, yet simulated users are poor proxies for real humans: unconstrained LLM defaults produce a Formalism Ceiling (style match rates of 6-8% against real users),…

Human-Computer Interaction · Computer Science 2026-05-21 Ming Zhu , Juntao Tan , Rithesh Murthy , Jielin Qiu , Liangwei Yang , Wenting Zhao , Silvio Savarese , Shelby Heinecke , Huan Wang

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Machine Learning · Computer Science 2021-08-19 Karl Otness , Arvi Gjoka , Joan Bruna , Daniele Panozzo , Benjamin Peherstorfer , Teseo Schneider , Denis Zorin

Large language models (LLMs) are in the ascendancy for research in drug discovery, offering unprecedented opportunities to reshape drug research by accelerating hypothesis generation, optimizing candidate prioritization, and enabling more…

Machine Learning · Computer Science 2026-04-06 Tianyu Liu , Sihan Jiang , Fan Zhang , Kunyang Sun , Teresa Head-Gordon , Hongyu Zhao

While Large Language Models (LLMs) achieve superhuman performance on standardized medical licensing exams, these static benchmarks have become saturated and increasingly disconnected from the functional requirements of clinical workflows.…

We introduce a benchmark framework developed by and for the scientific community to evaluate, monitor and steer large language model development in fundamental physics. Building on philosophical concepts of scientific understanding and…

Data Analysis, Statistics and Probability · Physics 2025-07-30 Kristian G. Barman , Sascha Caron , Faegheh Hasibi , Eugene Shalugin , Yoris Marcet , Johannes Otte , Henk W. de Regt , Merijn Moody

As general-purpose tools, Large Language Models (LLMs) must often reason about everyday physical environments. In a question-and-answer capacity, understanding the interactions of physical objects may be necessary to give appropriate…

Artificial Intelligence · Computer Science 2025-01-06 Matteo G. Mecattaf , Ben Slater , Marko Tešić , Jonathan Prunty , Konstantinos Voudouris , Lucy G. Cheke

The evolution of Large Language Models (LLMs) into autonomous agents necessitates the management of extensive, dynamic contexts. Current benchmarks, however, remain largely static, relying on passive retrieval tasks that fail to simulate…

Computation and Language · Computer Science 2026-02-02 Shicheng Fang , Yuxin Wang , Xiaoran Liu , Jiahao Lu , Chuanyuan Tan , Xinchi Chen , Yining Zheng , Xuanjing Huang , Xipeng Qiu

With the rapid improvement of LLMs' coding capabilities, the bottleneck of LLM-based automated software development is shifting from generating correct code to eliciting users' requirements. Despite growing interest, the interview…

Software Engineering · Computer Science 2026-02-23 Dongming Jin , Zhi Jin , Zheng Fang , Linyu Li , XiaoTian Yang , Yuanpeng He , Xiaohong Chen

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
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