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Predicting whether a molecule can cross the blood-brain barrier (BBB) is a key step in early-stage neuro-pharmaceutical design, directly influencing the efficiency and success rate of drug development. Traditional methods based on…

Quantitative Methods · Quantitative Biology 2026-03-16 Zihan Yang , Yuchen Xiao

Backdoor mechanisms have traditionally been studied as security threats that compromise the integrity of machine learning models. However, the same mechanism -- the conditional activation of specific behaviors through input triggers -- can…

Cryptography and Security · Computer Science 2026-03-10 Yige Li , Wei Zhao , Zhe Li , Nay Myat Min , Hanxun Huang , Yunhan Zhao , Xingjun Ma , Yu-Gang Jiang , Jun Sun

A biometric recognition system can operate in two distinct modes: identification or verification. In the first mode, the system recognizes an individual by searching the enrolled templates of all the users for a match. In the second mode,…

Cryptography and Security · Computer Science 2024-02-22 Axel Durbet , Paul-Marie Grollemund , Kevin Thiry-Atighehchi

As benchmarks grow in complexity, many apparent agent failures are not failures of the agent at all - they are failures of the benchmark itself: broken specifications, implicit assumptions, and rigid evaluation scripts that penalize valid…

Computation and Language · Computer Science 2026-04-29 Xinming Tu , Tianze Wang , Yingzhou , Lu , Kexin Huang , Yuanhao Qu , Sara Mostafavi

Large Language Models (LLMs) are increasingly integrated into critical decision-making pipelines, a trend that raises the demand for robust and automated data analysis. Current approaches to dataset risk analysis are limited to manual…

Artificial Intelligence · Computer Science 2026-05-28 Panteleimon Rodis

It is increasingly important to evaluate how text generation systems based on large language models (LLMs) behave, such as their tendency to produce harmful output or their sensitivity to adversarial inputs. Such evaluations often rely on a…

Computation and Language · Computer Science 2025-11-17 Rachel Longjohn , Shang Wu , Saatvik Kher , Catarina Belém , Padhraic Smyth

There is growing interest in hypothesis generation with large language models (LLMs). However, fundamental questions remain: what makes a good hypothesis, and how can we systematically evaluate methods for hypothesis generation? To address…

Artificial Intelligence · Computer Science 2026-02-12 Haokun Liu , Sicong Huang , Jingyu Hu , Yangqiaoyu Zhou , Chenhao Tan

In Large Language Models, Retrieval-Augmented Generation (RAG) systems can significantly enhance the performance of large language models by integrating external knowledge. However, RAG also introduces new security risks. Existing research…

Machine Learning · Computer Science 2025-06-16 Linlin Wang , Tianqing Zhu , Laiqiao Qin , Longxiang Gao , Wanlei Zhou

Benchmarks for large language models (LLMs) have progressed from snippet-level function generation to repository-level issue resolution, yet they overwhelmingly target implementation correctness. Software architecture tasks remain…

Software Engineering · Computer Science 2026-03-19 Bassam Adnan , Aviral Gupta , Sreemaee Akshathala , Karthik Vaidhyanathan

The proliferation of Large Language Models (LLMs) has introduced critical security challenges, where adversarial actors can manipulate input prompts to cause significant harm and circumvent safety alignments. These prompt-based attacks…

As AI models scale to billions of parameters and operate with increasing autonomy, ensuring their safe, reliable operation demands engineering-grade security and assurance frameworks. This paper presents an enterprise-level, risk-aware,…

Cryptography and Security · Computer Science 2025-05-13 Krti Tallam

Large Language Models (LLMs) often struggle with dynamically changing knowledge and handling unknown static information. Retrieval-Augmented Generation (RAG) is employed to tackle these challenges and has a significant impact on improving…

Computation and Language · Computer Science 2025-09-18 Zhen Zhang , Xinyu Wang , Yong Jiang , Zile Qiao , Zhuo Chen , Guangyu Li , Feiteng Mu , Mengting Hu , Pengjun Xie , Fei Huang

Humans can develop new theorems to explore broader and more complex mathematical results. While current generative language models (LMs) have achieved significant improvement in automatically proving theorems, their ability to generate new…

Computation and Language · Computer Science 2024-05-14 Xiaohan Lin , Qingxing Cao , Yinya Huang , Zhicheng Yang , Zhengying Liu , Zhenguo Li , Xiaodan Liang

Retrieval-augmented generation (RAG) systems have become widely used for enhancing large language model capabilities, but they introduce significant security vulnerabilities through prompt injection attacks. We present a comprehensive…

Cryptography and Security · Computer Science 2025-11-21 Badrinath Ramakrishnan , Akshaya Balaji

Biomedical retrieval-augmented generation (RAG) can ground LLM answers in medical literature, yet long-form outputs often contain isolated unsupported or contradictory claims with safety implications. We introduce MedRAGChecker, a…

Computation and Language · Computer Science 2026-01-13 Yuelyu Ji , Min Gu Kwak , Hang Zhang , Xizhi Wu , Chenyu Li , Yanshan Wang

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

Responding to the rapid roll-out and large-scale commercialization of foundation models, large language models, and generative AI, an emerging body of work is shedding light on the myriad impacts these technologies are having across…

Large language model (LLM) benchmarks inform LLM use decisions (e.g., "is this LLM safe to deploy for my use case and context?"). However, benchmarks may be rendered unreliable by various failure modes that impact benchmark bias, variance,…

This paper explores the pressing issue of risk assessment in Large Language Models (LLMs) as they become increasingly prevalent in various applications. Focusing on how reward models, which are designed to fine-tune pretrained LLMs to align…

Computation and Language · Computer Science 2024-03-25 Bahareh Harandizadeh , Abel Salinas , Fred Morstatter

Large Language Models (LLMs) such as ChatGPT, have gained significant attention due to their impressive natural language processing capabilities. It is crucial to prioritize human-centered principles when utilizing these models.…

Computation and Language · Computer Science 2023-06-21 Yue Huang , Qihui Zhang , Philip S. Y , Lichao Sun