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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

Large language models (LLMs) have been widely employed across various application domains, yet their black-box nature poses significant challenges to understanding how these models process input data internally to make predictions. In this…

Machine Learning · Computer Science 2025-09-03 Hangfeng He , Weijie J. Su

Recent advances in diffusion large language models (dLLMs) have introduced a promising alternative to autoregressive (AR) LLMs for natural language generation tasks, leveraging full attention and denoising-based decoding strategies.…

Computation and Language · Computer Science 2026-03-17 Haokun Lin , Haobo Xu , Yichen Wu , Ziyu Guo , Renrui Zhang , Zhichao Lu , Ying Wei , Qingfu Zhang , Zhenan Sun

Understanding the relationship between data compression and the capabilities of Large Language Models (LLMs) is crucial, especially in specialized domains like code intelligence. Prior work posited a linear relationship between compression…

Computation and Language · Computer Science 2026-03-27 Shijie Xuyang , Xianzhen Luo , Zheng Chu , Houyi Li , Siming Huang , Qiufeng Wang , Wanxiang Che , Qingfu Zhu , Shuigeng Zhou

Large Language Models (LLMs) have demonstrated unprecedented capabilities in code generation. However, there remains a limited understanding of code generation errors that LLMs can produce. To bridge the gap, we conducted an in-depth…

Software Engineering · Computer Science 2025-02-14 Zhijie Wang , Zijie Zhou , Da Song , Yuheng Huang , Shengmai Chen , Lei Ma , Tianyi Zhang

Large language models (LLMs) have achieved remarkable progress in code generation, largely driven by the availability of high-quality code datasets for effective training. To further improve data quality, numerous training data optimization…

Software Engineering · Computer Science 2026-01-01 Shiqi Kuang , Zhao Tian , Tao Xiao , Dong Wang , Junjie Chen

Large language models (LLMs) have been proven capable of memorizing their training data, which can be extracted through specifically designed prompts. As the scale of datasets continues to grow, privacy risks arising from memorization have…

Computation and Language · Computer Science 2023-11-07 Zhenhong Zhou , Jiuyang Xiang , Chaomeng Chen , Sen Su

Large language models (LLMs) have achieved remarkable progress in code generation, yet their true programming competence remains underexplored. We introduce the Code Triangle framework, which systematically evaluates LLMs across three…

Computation and Language · Computer Science 2025-07-09 Taolin Zhang , Zihan Ma , Maosong Cao , Junnan Liu , Songyang Zhang , Kai Chen

Large language models (LLMs) have recently attracted considerable interest for their ability to perform complex reasoning tasks, such as chain-of-thought (CoT) reasoning. However, most of the existing approaches to enhance this ability rely…

Computation and Language · Computer Science 2024-08-08 Xinyi Wang , Lucas Caccia , Oleksiy Ostapenko , Xingdi Yuan , William Yang Wang , Alessandro Sordoni

Large language models have revolutionized natural language processing by leveraging self-supervised pretraining on vast textual data. Inspired by this success, researchers have investigated various compression-based speech tokenization…

Computation and Language · Computer Science 2025-05-22 Richard He Bai , Tatiana Likhomanenko , Ruixiang Zhang , Zijin Gu , Zakaria Aldeneh , Navdeep Jaitly

One of the long-standing goals in optimisation and constraint programming is to describe a problem in natural language and automatically obtain an executable, efficient model. Large language models appear to bring this vision closer,…

Artificial Intelligence · Computer Science 2025-11-20 Alessio Pellegrino , Jacopo Mauro

With the expanding application of Large Language Models (LLMs) in various domains, it becomes imperative to comprehensively investigate their unforeseen behaviors and consequent outcomes. In this study, we introduce and systematically…

Computation and Language · Computer Science 2024-04-22 Yuxi Li , Yi Liu , Gelei Deng , Ying Zhang , Wenjia Song , Ling Shi , Kailong Wang , Yuekang Li , Yang Liu , Haoyu Wang

Large Language Models (LLMs) have demonstrated remarkable potential in code generation. The integration of Chain of Thought (CoT) reasoning can further boost their performance. However, current CoT methods often require manual writing or…

Software Engineering · Computer Science 2024-08-06 Guang Yang , Yu Zhou , Xiang Chen , Xiangyu Zhang , Terry Yue Zhuo , Taolue Chen

This survey reviews how large language models (LLMs) are transforming synthetic training data generation in both natural language and code domains. By producing artificial but task-relevant examples, these models can significantly augment…

Computation and Language · Computer Science 2025-11-21 Mihai Nadas , Laura Diosan , Andreea Tomescu

We conceptualize the process of understanding as information compression, and propose a method for ranking large language models (LLMs) based on lossless data compression. We demonstrate the equivalence of compression length under…

Artificial Intelligence · Computer Science 2024-06-21 Peijia Guo , Ziguang Li , Haibo Hu , Chao Huang , Ming Li , Rui Zhang

In this paper, we investigate the phenomena of "selection biases" in Large Language Models (LLMs), focusing on problems where models are tasked with choosing the optimal option from an ordered sequence. We delve into biases related to…

Computation and Language · Computer Science 2024-06-06 Sheng-Lun Wei , Cheng-Kuang Wu , Hen-Hsen Huang , Hsin-Hsi Chen

As AI-based code generation becomes widespread, researchers are investigating the calibration of code LLMs - ensuring their confidence scores faithfully represent the true likelihood of code correctness. To do so, we investigate…

Software Engineering · Computer Science 2025-12-10 Viola Campos , Robin Kuschnereit , Adrian Ulges

Large Language Models (LLMs) excel at generating fluent text but struggle to enforce external constraints because they generate tokens sequentially without explicit control mechanisms. GenCP addresses this limitation by combining LLM…

Computation and Language · Computer Science 2025-06-02 Alexandre Bonlarron , Florian Régin , Elisabetta De Maria , Jean-Charles Régin

We propose a method to teach multiple large language models (LLM) to collaborate by interleaving their generations at the token level. We model the decision of which LLM generates the next token as a latent variable. By optimizing the…

Computation and Language · Computer Science 2024-08-28 Shannon Zejiang Shen , Hunter Lang , Bailin Wang , Yoon Kim , David Sontag

Context: In the fast-paced evolution of software development, Large Language Models (LLMs) have become indispensable tools for tasks such as code generation, completion, analysis, and bug fixing. Ensuring the robustness of these models…

Software Engineering · Computer Science 2026-02-13 Yang Liu , Armstrong Foundjem , Xingfang Wu , Heng Li , Foutse Khomh
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