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Understanding the internal mechanisms of large language models (LLMs) remains a challenging and complex endeavor. Even fundamental questions, such as how fine-tuning affects model behavior, often require extensive empirical evaluation. In…

Large Language Models (LLMs) have gained significant popularity in recent years for their ability to answer questions in various fields. However, these models have a tendency to "hallucinate" their responses, making it challenging to…

Computation and Language · Computer Science 2024-11-25 Elizaveta Reganova , Peter Steinbach

While Large Language Models (LLMs) have demonstrated exceptional multitasking abilities, fine-tuning these models on downstream, domain-specific datasets is often necessary to yield superior performance on test sets compared to their…

Computation and Language · Computer Science 2024-03-15 Haoran Yang , Yumeng Zhang , Jiaqi Xu , Hongyuan Lu , Pheng Ann Heng , Wai Lam

This study is dedicated to assessing the capabilities of large language models (LLMs) such as GPT-3.5-Turbo, GPT-4, and GPT-4-Turbo in extracting structured information from scientific documents in materials science. To this end, we…

Computation and Language · Computer Science 2024-06-03 Luca Foppiano , Guillaume Lambard , Toshiyuki Amagasa , Masashi Ishii

Large Language Models are expressive tools that enable complex tasks of text understanding within Computational Social Science. Their versatility, while beneficial, poses a barrier for establishing standardized best practices within the…

Computers and Society · Computer Science 2024-08-05 Anders Giovanni Møller , Luca Maria Aiello

Large Language Models (LLMs) create exciting possibilities for powerful language processing tools to accelerate research in materials science. While LLMs have great potential to accelerate materials understanding and discovery, they…

Materials Science · Physics 2024-09-26 Santiago Miret , N M Anoop Krishnan

Large language models (LLMs) are increasingly used in research as both tools and objects of study. Much of this work assumes that LLM performance under fixed conditions (identical model snapshot, hyperparameters, and prompt) is…

Applications · Statistics 2026-04-09 Paul Tschisgale , Peter Wulff

The extensive memory footprint of language model (LM) fine-tuning poses a challenge for both researchers and practitioners. LMs use an embedding matrix to represent extensive vocabularies, forming a substantial proportion of the model…

Computation and Language · Computer Science 2025-03-26 Miles Williams , Nikolaos Aletras

The capabilities of large language models (LLMs) have expanded beyond natural language processing to scientific prediction tasks, including molecular property prediction. However, their effectiveness in in-context learning remains…

We investigate the robustness of Large Language Models (LLMs) to structural interventions by deleting and swapping adjacent layers during inference. Surprisingly, models retain 72-95% of their original top-1 prediction accuracy without any…

Machine Learning · Computer Science 2025-06-17 Vedang Lad , Jin Hwa Lee , Wes Gurnee , Max Tegmark

Decoder-only LLMs have shown impressive performance in MT due to their ability to learn from extensive datasets and generate high-quality translations. However, LLMs often struggle with the nuances and style required for…

Computation and Language · Computer Science 2024-09-11 Inacio Vieira , Will Allred , Séamus Lankford , Sheila Castilho , Andy Way

Large Language Models (LLMs) with reasoning capabilities have achieved state-of-the-art performance on a wide range of tasks. Despite its empirical success, the tasks and model scales at which reasoning becomes effective, as well as its…

Computation and Language · Computer Science 2025-09-29 Nicolas Boizard , Hippolyte Gisserot-Boukhlef , Kevin El-Haddad , Céline Hudelot , Pierre Colombo

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Computation and Language · Computer Science 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

A fundamental open challenge in modern LLM scaling is the lack of understanding around emergent capabilities. In particular, language model pretraining loss is known to be highly predictable as a function of compute. However, downstream…

Machine Learning · Computer Science 2024-11-26 Charlie Snell , Eric Wallace , Dan Klein , Sergey Levine

Large language model (LLM) simulations of human behavior have the potential to revolutionize the social and behavioral sciences, if and only if they faithfully reflect real human behaviors. Current evaluations of simulation fidelity are…

Computation and Language · Computer Science 2026-04-14 Tiancheng Hu , Joachim Baumann , Lorenzo Lupo , Nigel Collier , Dirk Hovy , Paul Röttger

From extracting features to generating text, the outputs of large language models (LLMs) typically rely on the final layers, following the conventional wisdom that earlier layers capture only low-level cues. However, our analysis shows that…

Machine Learning · Computer Science 2025-06-17 Oscar Skean , Md Rifat Arefin , Dan Zhao , Niket Patel , Jalal Naghiyev , Yann LeCun , Ravid Shwartz-Ziv

Large language models (LLMs) are increasingly used in decision-making contexts, but when they present answers without signaling low confidence, users may unknowingly act on erroneous outputs. Prior work shows that LLMs maintain internal…

Computation and Language · Computer Science 2025-10-23 Mark Steyvers , Catarina Belem , Padhraic Smyth

Large Language Models (LLMs) have drawn widespread attention and research due to their astounding performance in text generation and reasoning tasks. Derivative products, like ChatGPT, have been extensively deployed and highly sought after.…

Software Engineering · Computer Science 2024-12-11 Zibin Zheng , Kaiwen Ning , Qingyuan Zhong , Jiachi Chen , Wenqing Chen , Lianghong Guo , Weicheng Wang , Yanlin Wang

The performance of large language models (LLMs) on existing reasoning benchmarks has significantly improved over the past years. In response, we present JEEBench, a considerably more challenging benchmark dataset for evaluating the problem…

Computation and Language · Computer Science 2023-10-24 Daman Arora , Himanshu Gaurav Singh , Mausam

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

Materials Science · Physics 2024-10-22 Ge Lei , Ronan Docherty , Samuel J. Cooper