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Large Language Models (LLMs) exhibit impressive performance on a range of NLP tasks, due to the general-purpose linguistic knowledge acquired during pretraining. Existing model interpretability research (Tenney et al., 2019) suggests that a…

Large language models (LLMs) contain substantial factual knowledge which is commonly elicited by multiple-choice question-answering prompts. Internally, such models process the prompt through multiple transformer layers, building varying…

Computation and Language · Computer Science 2025-01-31 Didier Chételat , Joseph Cotnareanu , Rylee Thompson , Yingxue Zhang , Mark Coates

In recent years, Large Language Models (LLMs) have demonstrated an impressive ability to encode knowledge during pre-training on large text corpora. They can leverage this knowledge for downstream tasks like question answering (QA), even in…

Computation and Language · Computer Science 2024-06-11 Juraj Vladika , Phillip Schneider , Florian Matthes

Large language models (LLMs) are powerful models that can learn concepts at the inference stage via in-context learning (ICL). While theoretical studies, e.g., \cite{zhang2023trained}, attempt to explain the mechanism of ICL, they assume…

Machine Learning · Computer Science 2024-06-19 Yue Xing , Xiaofeng Lin , Chenheng Xu , Namjoon Suh , Qifan Song , Guang Cheng

Large language models use high-dimensional latent spaces to encode and process textual information. Much work has investigated how the conceptual content of words translates into geometrical relationships between their vector…

Computation and Language · Computer Science 2025-05-26 Raphaël Sarfati , Haley Moller , Toni J. B. Liu , Nicolas Boullé , Christopher Earls

Analogical reasoning, the transfer of relational structures across contexts (e.g., planet is to sun as electron is to nucleus), is fundamental to scientific discovery. Yet human insight is often constrained by domain expertise and…

Machine Learning · Computer Science 2025-10-28 Hongyu Guo

This paper presents an in-depth analysis of Large Language Models (LLMs), focusing on LLaMA, a prominent open-source foundational model in natural language processing. Instead of assessing LLaMA through its generative output, we design…

Computation and Language · Computer Science 2024-01-10 Nuo Chen , Ning Wu , Shining Liang , Ming Gong , Linjun Shou , Dongmei Zhang , Jia Li

How do artificial neural networks bind concepts to form complex semantic structures? Here, we propose a simple neural code, whereby the existence and the type of relations between entities are represented by the distance and the direction…

Computation and Language · Computer Science 2026-05-19 Pablo J. Diego-Simón , Pierre Orhan , Emmanuel Chemla , Yair Lakretz , Jean-Rémi King

While fine-tuning is the standard for injecting factual knowledge into large language models (LLMs), the mechanisms enabling reliable fact recall via unseen queries remain poorly understood. Common two-stage training strategies, which…

Computation and Language · Computer Science 2026-05-29 Ying Zhang , Benjamin Heinzerling , Dongyuan Li , Kentaro Inui

Motivated by interpretability and reliability, we investigate whether large language models (LLMs) deploy universal geometric structures to encode discrete, graph-structured knowledge. To this end, we present two complementary experimental…

Machine Learning · Computer Science 2025-11-25 David D. Baek , Yuxiao Li , Max Tegmark

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

Materials Science · Physics 2024-11-20 Siyu Liu , Tongqi Wen , A. S. L. Subrahmanyam Pattamatta , David J. Srolovitz

Large language models (LLMs) demonstrate exceptional performance on tasks requiring complex linguistic abilities, such as reference disambiguation and metaphor recognition/generation. Although LLMs possess impressive capabilities, their…

Computation and Language · Computer Science 2025-09-16 Yi Jing , Zijun Yao , Hongzhu Guo , Lingxu Ran , Xiaozhi Wang , Lei Hou , Juanzi Li

Accurately predicting 3D structures and dynamics of physical systems is crucial in scientific applications. Existing approaches that rely on geometric Graph Neural Networks (GNNs) effectively enforce $\mathrm{E}(3)$-equivariance, but they…

Machine Learning · Computer Science 2025-02-20 Zongzhao Li , Jiacheng Cen , Bing Su , Wenbing Huang , Tingyang Xu , Yu Rong , Deli Zhao

Language models have long been shown to embed geographical information in their hidden representations. This line of work has recently been revisited by extending this result to Large Language Models (LLMs). In this paper, we propose to…

Computation and Language · Computer Science 2024-03-05 Nathan Godey , Éric de la Clergerie , Benoît Sagot

Scientific inquiry requires systems-level reasoning that integrates heterogeneous experimental data, cross-domain knowledge, and mechanistic evidence into coherent explanations. While Large Language Models (LLMs) offer inferential…

Artificial Intelligence · Computer Science 2026-01-09 Isabella A. Stewart , Markus J. Buehler

Large Language Models (LLMs) often produce fluent yet factually incorrect statements-a phenomenon known as hallucination-posing serious risks in high-stakes domains. We present Layer-wise Semantic Dynamics (LSD), a geometric framework for…

Computation and Language · Computer Science 2025-10-07 Amir Hameed Mir

This research focuses on assessing the ability of large language models (LLMs) in representing geometries and their spatial relations. We utilize LLMs including GPT-2 and BERT to encode the well-known text (WKT) format of geometries and…

Computation and Language · Computer Science 2023-07-10 Yuhan Ji , Song Gao

Geometric analyses of large language model (LLM) representations reveal structured variation across depth but remain fundamentally correlational with respect to token prediction formation. Meanwhile, causal interventions expose…

Machine Learning · Computer Science 2026-05-27 Shahar Haim , Daniel C McNamee

Large language models (LLMs) have shown strong empirical performance across pharmacology and drug discovery tasks, yet the internal mechanisms by which they encode pharmacological knowledge remain poorly understood. In this work, we…

Computation and Language · Computer Science 2026-03-05 Basil Hasan Khwaja , Dylan Chen , Guntas Toor , Anastasiya Kuznetsova

Large language models (LLMs) take sequences of subwords as input, requiring them to effective compose subword representations into meaningful word-level representations. In this paper, we present a comprehensive set of experiments to probe…

Computation and Language · Computer Science 2025-08-26 Qiwei Peng , Yekun Chai , Anders Søgaard
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