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Large Language Models (LLMs) drive current AI breakthroughs despite very little being known about their internal representations. In this work, we propose to shed the light on LLMs inner mechanisms through the lens of geometry. In…

Artificial Intelligence · Computer Science 2024-07-12 Randall Balestriero , Romain Cosentino , Sarath Shekkizhar

Large language models (LLMs) exhibit remarkable capabilities across diverse tasks, yet aligning them efficiently and effectively with human expectations remains a critical challenge. This thesis advances LLM alignment by introducing novel…

Computation and Language · Computer Science 2025-06-12 Yuxin Jiang

The application of large language models (LLMs) to chemistry is frequently hampered by a "tokenization bottleneck", where tokenizers tuned on general-domain text tend to fragment chemical representations such as SMILES into semantically…

Computation and Language · Computer Science 2025-11-19 Prathamesh Kalamkar , Ned Letcher , Meissane Chami , Sahger Lad , Shayan Mohanty , Prasanna Pendse

Large language models (LLMs) exhibit emergent behaviors suggestive of human-like reasoning. While recent work has identified structured conceptual representations within these models, it remains unclear whether they functionally rely on…

Computation and Language · Computer Science 2026-04-21 Ningyu Xu , Qi Zhang , Xipeng Qiu , Xuanjing Huang

Recent research in molecular discovery has primarily been devoted to small, drug-like molecules, leaving many similarly important applications in material design without adequate technology. These applications often rely on more complex…

With the wide adoption of language models for IR -- and specifically RAG systems -- the latency of the underlying LLM becomes a crucial bottleneck, since the long contexts of retrieved passages lead large prompts and therefore, compute…

Information Retrieval · Computer Science 2026-04-06 Cornelius Kummer , Lena Jurkschat , Michael Färber , Sahar Vahdati

While language reasoning models excel in many tasks, visual reasoning remains challenging for current large multimodal models (LMMs). As a result, most LMMs default to verbalizing perceptual content into text, a strong limitation for tasks…

Computer Vision and Pattern Recognition · Computer Science 2026-03-27 André G. Viveiros , Nuno Gonçalves , Matthias Lindemann , André Martins

Large language models (LLMs) have shown remarkable improvements in reasoning and many existing benchmarks have been addressed by models such as o1 and o3 either fully or partially. However, a majority of these benchmarks emphasize deductive…

Machine Learning · Computer Science 2025-05-15 Wenyue Hua , Tyler Wong , Sun Fei , Liangming Pan , Adam Jardine , William Yang Wang

Large Language Models (LLMs) have been shown to achieve breakthrough performance on complex logical reasoning tasks. Nevertheless, most existing research focuses on employing formal language to guide LLMs to derive reliable reasoning paths,…

Computation and Language · Computer Science 2025-05-23 Jin Jiang , Jianing Wang , Yuchen Yan , Yang Liu , Jianhua Zhu , Mengdi Zhang , Xunliang Cai , Liangcai Gao

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

The rapid evolution of Large Language Models (LLMs) has markedly expanded their application across diverse domains, transforming how complex problems are approached and solved. Initially conceived to predict subsequent words in texts, these…

Artificial Intelligence · Computer Science 2024-07-11 Sumedh Rasal , E. J. Hauer

Algorithm selection, a critical process of automated machine learning, aims to identify the most suitable algorithm for solving a specific problem prior to execution. Mainstream algorithm selection techniques heavily rely on problem…

Machine Learning · Computer Science 2024-05-17 Xingyu Wu , Yan Zhong , Jibin Wu , Bingbing Jiang , Kay Chen Tan

In recent times, the standard practice for developing MLLMs is to feed features from vision encoder(s) into the LLM and train with natural language supervision. This approach often causes models to lean towards language comprehension and…

Computer Vision and Pattern Recognition · Computer Science 2025-10-20 Jitesh Jain , Zhengyuan Yang , Humphrey Shi , Jianfeng Gao , Jianwei Yang

Large Language Models (LLMs) and pre-trained Language Models (LMs) have achieved impressive success on many software engineering tasks (e.g., code completion and code generation). By leveraging huge existing code corpora (e.g., GitHub),…

Software Engineering · Computer Science 2025-01-16 Xin Yin , Chao Ni , Xiaodan Xu , Xinrui Li , Xiaohu Yang

Recent work exploring the capabilities of pre-trained large language models (LLMs) has demonstrated their ability to act as general pattern machines by completing complex token sequences representing a wide array of tasks, including…

Computers and Society · Computer Science 2024-03-25 Seyed Parsa Neshaei , Richard Lee Davis , Adam Hazimeh , Bojan Lazarevski , Pierre Dillenbourg , Tanja Käser

Advances in the general capabilities of large language models (LLMs) have led to their use for information retrieval, and as components in automated decision systems. A faithful representation of probabilistic reasoning in these models may…

Artificial Intelligence · Computer Science 2025-04-21 Gabriel Freedman , Francesca Toni

In the evolving landscape of transportation systems, integrating Large Language Models (LLMs) offers a promising frontier for advancing intelligent decision-making across various applications. This paper introduces a novel 3-dimensional…

Machine Learning · Computer Science 2024-12-17 Dexter Le , Aybars Yunusoglu , Karn Tiwari , Murat Isik , I. Can Dikmen

Large language models (LLMs) have achieved remarkable performance on diverse benchmarks, yet existing evaluation practices largely rely on coarse summary metrics that obscure underlying reasoning abilities. In this work, we propose novel…

Methodology · Statistics 2026-03-17 Jia Liu , Zhiyu Xu , Yuqi Gu

Large language models (LLMs) were invented for natural language tasks such as translation, but they have proved that they can perform highly complex functions across domains. Additionally, they have been thought to develop new skills…

Computation and Language · Computer Science 2026-05-12 Jung H. Lee , Sujith Vijayan

Interpretable machine learning has exploded as an area of interest over the last decade, sparked by the rise of increasingly large datasets and deep neural networks. Simultaneously, large language models (LLMs) have demonstrated remarkable…

Computation and Language · Computer Science 2024-02-06 Chandan Singh , Jeevana Priya Inala , Michel Galley , Rich Caruana , Jianfeng Gao
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