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Generative machine learning models for exploring chemical space have shown immense promise, but many molecules they generate are too difficult to synthesize, making them impractical for further investigation or development. In this work, we…

As Large Language Models (LLMs) become increasingly widespread, understanding how specific training data shapes their outputs is crucial for transparency, accountability, privacy, and fairness. To explore how LLMs leverage and replicate…

Computation and Language · Computer Science 2025-07-03 Arthur Wuhrmann , Anastasiia Kucherenko , Andrei Kucharavy

This paper investigates the information encoded in the embeddings of large language models (LLMs). We conduct simulations to analyze the representation entropy and discover a power law relationship with model sizes. Building upon this…

Machine Learning · Computer Science 2024-02-07 Zhiquan Tan , Chenghai Li , Weiran Huang

Large Language Models (LLMs) are machine learning models that have seen widespread adoption due to their capability of handling previously difficult tasks. LLMs, due to their training, are sensitive to how exactly a question is presented,…

Software Engineering · Computer Science 2025-12-22 Jae Yong Lee , Sungmin Kang , Shin Yoo

Security applications are increasingly relying on large language models (LLMs) for cyber threat detection; however, their opaque reasoning often limits trust, particularly in decisions that require domain-specific cybersecurity knowledge.…

Cryptography and Security · Computer Science 2025-11-03 Arnabh Borah , Md Tanvirul Alam , Nidhi Rastogi

The biomedical field relies heavily on concept linking in various areas such as literature mining, graph alignment, information retrieval, question-answering, data, and knowledge integration. Although large language models (LLMs) have made…

Computation and Language · Computer Science 2023-07-04 Qinyong Wang , Zhenxiang Gao , Rong Xu

Large Language Models (LLMs) exhibit remarkable capabilities but are prone to generating inaccurate or hallucinatory responses. This limitation stems from their reliance on vast pretraining datasets, making them susceptible to errors in…

Computation and Language · Computer Science 2024-04-02 Chi-Min Chan , Chunpu Xu , Ruibin Yuan , Hongyin Luo , Wei Xue , Yike Guo , Jie Fu

Designing de novo proteins beyond those found in nature holds significant promise for advancements in both scientific and engineering applications. Current methodologies for protein design often rely on AI-based models, such as surrogate…

Soft Condensed Matter · Physics 2024-02-08 A. Ghafarollahi , M. J. Buehler

Motivation: Proteins are of great significance in living organisms. However, understanding their functions encounters numerous challenges, such as insufficient integration of multimodal information, a large number of training parameters,…

Machine Learning · Computer Science 2025-05-23 Zhicong Wang , Zicheng Ma , Ziqiang Cao , Changlong Zhou , Jun Zhang , Yiqin Gao

Large Language Models (LLMs) excel in various natural language processing tasks, but leveraging them for dense passage embedding remains challenging. This is due to their causal attention mechanism and the misalignment between their…

Computation and Language · Computer Science 2024-08-08 Hieu Man , Nghia Trung Ngo , Franck Dernoncourt , Thien Huu Nguyen

The effectiveness of Large Language Models (LLMs) in generating accurate responses relies heavily on the quality of input provided, particularly when employing Retrieval Augmented Generation (RAG) techniques. RAG enhances LLMs by sourcing…

Information Retrieval · Computer Science 2024-08-02 Spurthi Setty , Harsh Thakkar , Alyssa Lee , Eden Chung , Natan Vidra

Large Language Models (LLMs), known for their versatility in textual data, are increasingly being explored for their potential to enhance medical image segmentation, a crucial task for accurate diagnostic imaging. This study explores…

Image and Video Processing · Electrical Eng. & Systems 2025-08-20 Gurucharan Marthi Krishna Kumar , Aman Chadha , Janine Mendola , Amir Shmuel

Considering query variance in information retrieval (IR) experiments is beneficial for retrieval effectiveness. Especially ranking ensembles based on different topically related queries retrieve better results than rankings based on a…

Information Retrieval · Computer Science 2024-11-07 Timo Breuer

Recent advancements in artificial intelligence have sparked interest in the parallels between large language models (LLMs) and human neural processing, particularly in language comprehension. While prior research has established…

Computation and Language · Computer Science 2024-12-10 Gavin Mischler , Yinghao Aaron Li , Stephan Bickel , Ashesh D. Mehta , Nima Mesgarani

The increasing size and complexity of pre-trained language models have demonstrated superior performance in many applications, but they usually require large training datasets to be adequately trained. Insufficient training sets could…

Computation and Language · Computer Science 2025-02-03 Yaping Chai , Haoran Xie , Joe S. Qin

The rise of large language models (LLMs) has opened new opportunities in Recommender Systems (RSs) by enhancing user behavior modeling and content understanding. However, current approaches that integrate LLMs into RSs solely utilize either…

Information Retrieval · Computer Science 2024-03-26 Yunjia Xi , Weiwen Liu , Jianghao Lin , Chuhan Wu , Bo Chen , Ruiming Tang , Weinan Zhang , Yong Yu

This paper introduces PhyloLM, a method adapting phylogenetic algorithms to Large Language Models (LLMs) to explore whether and how they relate to each other and to predict their performance characteristics. Our method calculates a…

Computation and Language · Computer Science 2025-12-09 Nicolas Yax , Pierre-Yves Oudeyer , Stefano Palminteri

Sequential recommendation is to predict the next item of interest for a user, based on her/his interaction history with previous items. In conventional sequential recommenders, a common approach is to model item sequences using discrete…

Information Retrieval · Computer Science 2023-11-01 Zhengyi Yang , Jiancan Wu , Yanchen Luo , Jizhi Zhang , Yancheng Yuan , An Zhang , Xiang Wang , Xiangnan He

Purpose: To develop and evaluate an automated system for extracting structured clinical information from unstructured radiology and pathology reports using open-weights large language models (LMs) and retrieval augmented generation (RAG),…

Accurate prediction of enzymatic activity from amino acid sequences could drastically accelerate enzyme engineering for applications such as bioremediation and therapeutics development. In recent years, Protein Language Model (PLM)…

Quantitative Methods · Quantitative Biology 2025-05-07 Duncan F. Muir , Parker Grosjean , Margaux M. Pinney , Michael J. Keiser
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