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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 have achieved remarkable success in general language understanding tasks. However, as a family of generative methods with the objective of next token prediction, the semantic evolution with the depth of these models…

Computation and Language · Computer Science 2024-06-11 Zhu Liu , Cunliang Kong , Ying Liu , Maosong Sun

Protein is linked to almost every life process. Therefore, analyzing the biological structure and property of protein sequences is critical to the exploration of life, as well as disease detection and drug discovery. Traditional protein…

Machine Learning · Computer Science 2021-12-08 Yijia Xiao , Jiezhong Qiu , Ziang Li , Chang-Yu Hsieh , Jie Tang

Graphs are an essential data structure utilized to represent relationships in real-world scenarios. Prior research has established that Graph Neural Networks (GNNs) deliver impressive outcomes in graph-centric tasks, such as link prediction…

Machine Learning · Computer Science 2024-09-12 Xubin Ren , Jiabin Tang , Dawei Yin , Nitesh Chawla , Chao Huang

Genetic Regulatory Networks (GRNs) plays a vital role in the understanding of complex biological processes. Modeling GRNs is significantly important in order to reveal fundamental cellular processes, examine gene functions and understanding…

Computational Engineering, Finance, and Science · Computer Science 2012-05-10 Khalid Raza , Rafat Parveen

Large language models (LLMs) have achieved impressive performance on many natural language processing tasks. However, their capabilities on graph-structured data remain relatively unexplored. In this paper, we conduct a series of…

Machine Learning · Computer Science 2023-10-10 Yuntong Hu , Zheng Zhang , Liang Zhao

As content generated by Large Language Model (LLM) has grown exponentially, the ability to accurately identify and fingerprint such text has become increasingly crucial. In this work, we introduce a novel black-box approach for…

Cryptography and Security · Computer Science 2024-08-07 Dmitri Iourovitski , Sanat Sharma , Rakshak Talwar

Evolutionary algorithms excel in solving complex optimization problems, especially those with multiple objectives. However, their stochastic nature can sometimes hinder rapid convergence to the global optima, particularly in scenarios…

Neural and Evolutionary Computing · Computer Science 2024-05-10 Zeyi Wang , Songbai Liu , Jianyong Chen , Kay Chen Tan

Large Language Models (LLMs) have shown exceptional performance in text processing. Notably, LLMs can synthesize information from large datasets and explain their decisions similarly to human reasoning through a chain of thought (CoT). An…

Computation and Language · Computer Science 2024-06-10 Michał Romaszewski , Przemysław Sekuła , Przemysław Głomb , Michał Cholewa , Katarzyna Kołodziej

The wide applicability and adaptability of generative large language models (LLMs) has enabled their rapid adoption. While the pre-trained models can perform many tasks, such models are often fine-tuned to improve their performance on…

Computation and Language · Computer Science 2023-06-16 Myles Foley , Ambrish Rawat , Taesung Lee , Yufang Hou , Gabriele Picco , Giulio Zizzo

Large language models (LLMs) have demonstrated remarkable capabilities across various domains, yet their application to relational deep learning (RDL) remains underexplored. Existing approaches adapt LLMs by traversing relational links…

Computation and Language · Computer Science 2025-06-09 Fang Wu , Vijay Prakash Dwivedi , Jure Leskovec

Generative Pretrained Transformers (GPTs) are foundational Large Language Models (LLMs) for text generation. However, individual LLMs often produce inconsistent outputs and exhibit biases, limiting their representation of diverse language…

Computation and Language · Computer Science 2025-08-06 Mari Ashiga , Wei Jie , Fan Wu , Vardan Voskanyan , Fateme Dinmohammadi , Paul Brookes , Jingzhi Gong , Zheng Wang

Researchers have relegated natural language processing tasks to Transformer-type models, particularly generative models, because these models exhibit high versatility when performing generation and classification tasks. As the size of these…

Computation and Language · Computer Science 2025-04-04 Fabio Yáñez-Romero , Andrés Montoyo , Armando Suárez , Yoan Gutiérrez , Ruslan Mitkov

Large Language Models (LLM) have made significant advances in the recent past becoming more mainstream in Artificial Intelligence (AI) enabled human-facing applications. However, LLMs often generate stereotypical output inherited from…

Computation and Language · Computer Science 2023-11-27 Wu Zekun , Sahan Bulathwela , Adriano Soares Koshiyama

Large language models (LLMs) have led to breakthroughs in language tasks, yet the internal mechanisms that enable their remarkable generalization and reasoning abilities remain opaque. This lack of transparency presents challenges such as…

Computation and Language · Computer Science 2024-04-17 Haiyan Zhao , Fan Yang , Bo Shen , Himabindu Lakkaraju , Mengnan Du

Large Language Models (LLMs) have shown the potential to be valuable teaching tools, with the potential of giving every student a personalized tutor. However, one challenge with using LLMs to learn new concepts is that when learning a topic…

Human-Computer Interaction · Computer Science 2024-11-19 Steve Oney , Yue Shen , Fei Wu , Young Suh Hong , Ziang Wang , Yamini Khajekar , Jiacheng Zhang , April Yi Wang

The performance of large language models (LLMs) has recently improved to the point where models can perform well on many language tasks. We show here that--for the first time--the models can also generate valid metalinguistic analyses of…

Computation and Language · Computer Science 2025-07-14 Gašper Beguš , Maksymilian Dąbkowski , Ryan Rhodes

Equation discovery is aimed at directly extracting physical laws from data and has emerged as a pivotal research domain. Previous methods based on symbolic mathematics have achieved substantial advancements, but often require the design of…

Machine Learning · Computer Science 2024-07-23 Mengge Du , Yuntian Chen , Zhongzheng Wang , Longfeng Nie , Dongxiao Zhang

Despite being pretrained on multilingual corpora, large language models (LLMs) exhibit suboptimal performance on low-resource languages. Recent approaches have leveraged multilingual encoders alongside LLMs by introducing trainable…

Computation and Language · Computer Science 2025-02-18 Zhiwen Ruan , Yixia Li , He Zhu , Longyue Wang , Weihua Luo , Kaifu Zhang , Yun Chen , Guanhua Chen

Large Language Models (LLMs) are increasingly applied in the fields of mechanical engineering and materials science. As models that establish connections through the interface of language, LLMs can be applied for step-wise reasoning through…

Applied Physics · Physics 2025-07-22 Adrian Ehrenhofer , Thomas Wallmersperger , Gianaurelio Cuniberti
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