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Large language models (LLMs) have become central to modern AI workflows, powering applications from open-ended text generation to complex agent-based reasoning. However, debugging these models remains a persistent challenge due to their…

Large language models (LLMs) are introducing a paradigm shift in molecular discovery by enabling text-guided interaction with chemical spaces through natural language, symbolic notations, with emerging extensions to incorporate multi-modal…

Machine Learning · Computer Science 2025-05-23 Ziqing Wang , Kexin Zhang , Zihan Zhao , Yibo Wen , Abhishek Pandey , Han Liu , Kaize Ding

The adoption of large language models (LLMs) in many applications, from customer service chat bots and software development assistants to more capable agentic systems necessitates research into how to secure these systems. Attacks like…

Cryptography and Security · Computer Science 2024-12-03 Erick Galinkin , Martin Sablotny

With the popularity of large language models (LLMs), undesirable societal problems like misinformation production and academic misconduct have been more severe, making LLM-generated text detection now of unprecedented importance. Although…

Computation and Language · Computer Science 2025-06-19 Yuhui Shi , Yehan Yang , Qiang Sheng , Hao Mi , Beizhe Hu , Chaoxi Xu , Juan Cao

The development of large language models (LLMs) is costly and has significant commercial value. Consequently, preventing unauthorized appropriation of open-source LLMs and protecting developers' intellectual property rights have become…

Computation and Language · Computer Science 2026-02-02 Yiheng Liu , Junhao Ning , Sichen Xia , Haiyang Sun , Yang Yang , Hanyang Chi , Xiaohui Gao , Ning Qiang , Bao Ge , Junwei Han , Xintao Hu

The integration of large language models (LLMs) into automated algorithm design has shown promising potential. A prevalent approach embeds LLMs within search routines to iteratively generate and refine candidate algorithms. However, most…

Machine Learning · Computer Science 2026-05-20 Fei Liu , Rui Zhang , Xi Lin , Zhichao Lu , Qingfu Zhang

Large Language Models (LLMs) have emerged as dominant foundational models in modern NLP. However, the understanding of their prediction processes and internal mechanisms, such as feed-forward networks (FFN) and multi-head self-attention…

Computation and Language · Computer Science 2024-04-16 Xintong Wang , Xiaoyu Li , Xingshan Li , Chris Biemann

Simple fine-tuning can embed hidden text into large language models (LLMs), which is revealed only when triggered by a specific query. Applications include LLM fingerprinting, where a unique identifier is embedded to verify licensing…

Computation and Language · Computer Science 2025-06-27 Jakub Hoscilowicz , Pawel Popiolek , Jan Rudkowski , Jedrzej Bieniasz , Artur Janicki

Recent advances in Large Language Models (LLMs) have opened new perspectives for automation in optimization. While several studies have explored how LLMs can generate or solve optimization models, far less is understood about what these…

Artificial Intelligence · Computer Science 2025-12-16 Francesca Da Ros , Luca Di Gaspero , Kevin Roitero

Large language model (LLM) outputs arise from complex interactions among prompts, system instructions, model parameters, and architecture. We refer to specific configurations of these factors as generation conditions, each of which can bias…

Artificial Intelligence · Computer Science 2026-05-08 Amal Alnouri , Andreas Hinterreiter , Christina Humer , Furui Cheng , Marc Streit

Machine learning has revolutionized polymer science by enabling rapid property prediction and generative design. Large language models (LLMs) offer further opportunities in polymer informatics by simplifying workflows that traditionally…

Computational Engineering, Finance, and Science · Computer Science 2026-02-20 Sonakshi Gupta , Akhlak Mahmood , Shivank Shukla , Rampi Ramprasad

Despite the recent advancement in Retrieval-Augmented Generation (RAG) systems, most retrieval methodologies are often developed for factual retrieval, which assumes query and positive documents are semantically similar. In this paper, we…

Information Retrieval · Computer Science 2025-04-10 Luo Ji , Feixiang Guo , Teng Chen , Qingqing Gu , Xiaoyu Wang , Ningyuan Xi , Yihong Wang , Peng Yu , Yue Zhao , Hongyang Lei , Zhonglin Jiang , Yong Chen

Large Language Models (LLMs) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Computation and Language · Computer Science 2024-04-12 Linyi Yang , Shuibai Zhang , Zhuohao Yu , Guangsheng Bao , Yidong Wang , Jindong Wang , Ruochen Xu , Wei Ye , Xing Xie , Weizhu Chen , Yue Zhang

Machine unlearning (MU) for large language models (LLMs), commonly referred to as LLM unlearning, seeks to remove specific undesirable data or knowledge from a trained model, while maintaining its performance on standard tasks. While…

Machine Learning · Computer Science 2026-03-03 Yiwei Chen , Soumyadeep Pal , Yimeng Zhang , Qing Qu , Sijia Liu

Watermarking for large language models (LLMs) offers a promising approach to identifying AI-generated text. Existing approaches, however, either compromise the distribution of original generated text by LLMs or are limited to embedding…

Cryptography and Security · Computer Science 2025-06-09 Ya Jiang , Chuxiong Wu , Massieh Kordi Boroujeny , Brian Mark , Kai Zeng

While automated vulnerability detection techniques have made promising progress in detecting security vulnerabilities, their scalability and applicability remain challenging. The remarkable performance of Large Language Models (LLMs), such…

Cryptography and Security · Computer Science 2024-10-24 Avishree Khare , Saikat Dutta , Ziyang Li , Alaia Solko-Breslin , Rajeev Alur , Mayur Naik

Protecting the intellectual property of open-weight large language models (LLMs) requires verifying whether a suspect model is derived from a victim model despite common laundering operations such as fine-tuning (including PPO/DPO),…

Cryptography and Security · Computer Science 2026-04-08 Haobo Zhang , Zhenhua Xu , Junxian Li , Shangfeng Sheng , Dezhang Kong , Meng Han

In this study, we propose a homotopy-inspired prompt obfuscation framework to enhance understanding of security and safety vulnerabilities in Large Language Models (LLMs). By systematically applying carefully engineered prompts, we…

Cryptography and Security · Computer Science 2026-01-22 Luis Lazo , Hamed Jelodar , Roozbeh Razavi-Far

Large language models (LLMs) have shown significant potential to change how we write, communicate, and create, leading to rapid adoption across society. This dissertation examines how individuals and institutions are adapting to and…

Computation and Language · Computer Science 2025-06-24 Weixin Liang

We introduce a cryptographic method to hide an arbitrary secret payload in the response of a Large Language Model (LLM). A secret key is required to extract the payload from the model's response, and without the key it is provably…

Cryptography and Security · Computer Science 2024-11-19 Or Zamir