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The increasing autonomy of Large Language Models (LLMs) necessitates a rigorous evaluation of their potential to aid in cyber offense. Existing benchmarks often lack real-world complexity and are thus unable to accurately assess LLMs'…

Cryptography and Security · Computer Science 2025-10-14 Zicheng Liu , Lige Huang , Jie Zhang , Dongrui Liu , Yuan Tian , Jing Shao

Structure-based virtual screening (SBVS) is a key workflow in computational drug discovery. SBVS models are assessed by measuring the enrichment of known active molecules over decoys in retrospective screens. However, the standard formula…

Quantitative Methods · Quantitative Biology 2024-03-18 Michael Brocidiacono , Konstantin I. Popov , Alexander Tropsha

Large Language Models (LLMs)-based agents have made impressive progress in reasoning and tool use, enabling them to solve complex tasks. However, their ability to proactively collaborate with users, especially when goals are vague,…

Goal-oriented de novo molecule design, namely generating molecules with specific property or substructure constraints, is a crucial yet challenging task in drug discovery. Existing methods, such as Bayesian optimization and reinforcement…

Computational Engineering, Finance, and Science · Computer Science 2025-02-28 Chuanliu Fan , Ziqiang Cao , Zicheng Ma , Nan Yu , Yimin Peng , Jun Zhang , Yiqin Gao , Guohong Fu

The literature has witnessed an emerging interest in AI agents for automated assessment of scientific papers. Existing benchmarks focus primarily on the computational aspect of this task, testing agents' ability to reproduce or replicate…

Understanding multi-image, multi-turn scenarios is a critical yet underexplored capability for Large Vision-Language Models (LVLMs). Existing benchmarks predominantly focus on static or horizontal comparisons -- e.g., spotting visual…

Computer Vision and Pattern Recognition · Computer Science 2025-12-09 Wenbo Lyu , Yingjun Du , Jinglin Zhao , Xianton Zhen , Ling Shao

Recent advancements have underscored the potential of large language model (LLM)-based agents in financial decision-making. Despite this progress, the field currently encounters two main challenges: (1) the lack of a comprehensive LLM agent…

Virtual cell modeling aims to predict cellular responses to diverse perturbations but faces challenges from biological complexity, multimodal data heterogeneity, and the need for interdisciplinary expertise. We introduce CellForge, a…

We introduce Agent2 RL-Bench, a compact diagnostic benchmark for evaluating agentic RL post-training, which tests whether LLM agents can autonomously design, implement, debug, and execute post-training pipelines that improve foundation…

Artificial Intelligence · Computer Science 2026-05-14 Wanyi Chen , Xiao Yang , Xu Yang , Tianming Sha , Qizheng Li , Zhuo Wang , Bowen Xian , Fang Kong , Weiqing Liu , Jiang Bian

Physics-aware symbolic simulation of 3D scenes is critical for robotics, embodied AI, and scientific computing, requiring models to understand natural language descriptions of physical phenomena and translate them into executable simulation…

Robotics · Computer Science 2026-04-28 Tianyidan Xie , Peiyu Wang , Yuyi Qian , Yuxuan Wang , Rui Ma , Ying Tai , Song Wu , Qian Wang , Lanjun Wang , Zili Yi

Recent works have shown that large language model (LLM) agents are able to improve themselves from experience, which is an important ability for continuous enhancement post-deployment. However, existing benchmarks primarily evaluate their…

Computation and Language · Computer Science 2024-11-01 Cheng-Kuang Wu , Zhi Rui Tam , Chieh-Yen Lin , Yun-Nung Chen , Hung-yi Lee

AI agent research spans a wide spectrum: from RL agents that learn from scratch to foundation model agents that leverage pre-trained knowledge, yet no unified benchmark enables fair comparison across these approaches. We present Agentick, a…

Artificial Intelligence · Computer Science 2026-05-14 Roger Creus Castanyer , Pablo Samuel Castro , Glen Berseth

Large Language Models (LLMs) have become instrumental across various applications, with the customization of these models to specific scenarios becoming increasingly critical. System message, a fundamental component of LLMs, is consist of…

Computation and Language · Computer Science 2024-10-23 Yanzhao Qin , Tao Zhang , Tao Zhang , Yanjun Shen , Wenjing Luo , Haoze Sun , Yan Zhang , Yujing Qiao , Weipeng Chen , Zenan Zhou , Wentao Zhang , Bin Cui

Large language model (LLM)-based mobile agents are increasingly popular due to their capability to interact directly with mobile phone Graphic User Interfaces (GUIs) and their potential to autonomously manage daily tasks. Despite their…

Artificial Intelligence · Computer Science 2024-06-13 Luyuan Wang , Yongyu Deng , Yiwei Zha , Guodong Mao , Qinmin Wang , Tianchen Min , Wei Chen , Shoufa Chen

As the focus in LLM-based coding shifts from static single-step code generation to multi-step agentic interaction with tools and environments, understanding which tasks will challenge agents and why becomes increasingly difficult. This is…

Artificial Intelligence · Computer Science 2026-04-02 Chris Ge , Daria Kryvosheieva , Daniel Fried , Uzay Girit , Kaivalya Hariharan

Large Language Models (LLMs) have transformed how people interact with artificial intelligence (AI) systems, achieving state-of-the-art results in various tasks, including scientific discovery and hypothesis generation. However, the lack of…

Computation and Language · Computer Science 2024-11-06 Sikun Guo , Amir Hassan Shariatmadari , Guangzhi Xiong , Albert Huang , Eric Xie , Stefan Bekiranov , Aidong Zhang

Recent advances in medical large language models (LLMs), multimodal models, and agents demand evaluation frameworks that reflect real clinical workflows and safety constraints. We present MedBench v4, a nationwide, cloud-based benchmarking…

As single-cell RNA sequencing datasets grow in adoption, scale, and complexity, data analysis remains a bottleneck for many research groups. Although frontier AI agents have improved dramatically at software engineering and general data…

Genomics · Quantitative Biology 2026-02-11 Kenny Workman , Zhen Yang , Harihara Muralidharan , Aidan Abdulali , Hannah Le

Mathematical reasoning is a hallmark of human intelligence, and whether large language models (LLMs) can meaningfully perform it remains a central question in artificial intelligence and cognitive science. As LLMs are increasingly…

Computation and Language · Computer Science 2026-04-03 Linyang He , Qiyao Yu , Hanze Dong , Baohao Liao , Xinxing Xu , Micah Goldblum , Jiang Bian , Nima Mesgarani

This paper presents DataSciBench, a comprehensive benchmark for evaluating Large Language Model (LLM) capabilities in data science. Recent related benchmarks have primarily focused on single tasks, easily obtainable ground truth, and…

Computation and Language · Computer Science 2025-02-20 Dan Zhang , Sining Zhoubian , Min Cai , Fengzu Li , Lekang Yang , Wei Wang , Tianjiao Dong , Ziniu Hu , Jie Tang , Yisong Yue
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