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The emergence of Large Language Models (LLMs) has achieved tremendous success in the field of Natural Language Processing owing to diverse training paradigms that empower LLMs to effectively capture intricate linguistic patterns and…

Information Retrieval · Computer Science 2024-07-04 Lemei Zhang , Peng Liu , Yashar Deldjoo , Yong Zheng , Jon Atle Gulla

In the field of Artificial (General) Intelligence (AI), the several recent advancements in Natural language processing (NLP) activities relying on Large Language Models (LLMs) have come to encourage the adoption of LLMs as scientific models…

Computation and Language · Computer Science 2023-10-18 Evelina Leivada , Vittoria Dentella , Elliot Murphy

Large Language Models (LLMs) with their strong task-handling capabilities have shown remarkable advancements across a spectrum of fields, moving beyond natural language understanding. However, their proficiency within the chemistry domain…

Computer Vision and Pattern Recognition · Computer Science 2026-02-02 Khiem Le , Zhichun Guo , Kaiwen Dong , Xiaobao Huang , Bozhao Nan , Roshni Iyer , Xiangliang Zhang , Olaf Wiest , Wei Wang , Ting Hua , Nitesh V. Chawla

Large language models (LLMs) such as ChatGPT, Gemini, LlaMa, and Claude are trained on massive quantities of text parsed from the internet and have shown a remarkable ability to respond to complex prompts in a manner often indistinguishable…

Optics · Physics 2025-04-01 Darui Lu , Yang Deng , Jordan M. Malof , Willie J. Padilla

Designing de-novo molecules with desired property profiles requires efficient exploration of the vast chemical space ranging from $10^{23}$ to $10^{60}$ possible synthesizable candidates. While various deep generative models have been…

Machine Learning · Computer Science 2025-08-25 Kamran Chitsaz , Roshan Balaji , Quentin Fournier , Nirav Pravinbhai Bhatt , Sarath Chandar

Molecular Property Prediction (MPP) is a fundamental problem in drug discovery that has recently attracted growing attention. Large Language Models (LLMs), known for their impressive proficiency across domains, show promise as generalist…

Machine Learning · Computer Science 2026-05-28 Khiem Le , Sreejata Dey , Marcos Martínez Galindo , Vanessa Lopez , Ting Hua , Nitesh V. Chawla , Hoang Thanh Lam

Large language models (LLMs) have a wealth of knowledge that allows them to excel in various Natural Language Processing (NLP) tasks. Current research focuses on enhancing their performance within their existing knowledge. Despite their…

Computation and Language · Computer Science 2023-05-31 Zhangyue Yin , Qiushi Sun , Qipeng Guo , Jiawen Wu , Xipeng Qiu , Xuanjing Huang

Language models (LMs) are machine learning models designed to predict linguistic patterns by estimating the probability of word sequences based on large-scale datasets, such as text. LMs have a wide range of applications in natural language…

Online education platforms, leveraging the internet to distribute education resources, seek to provide convenient education but often fall short in real-time communication with students. They often struggle to address the diverse obstacles…

Artificial Intelligence · Computer Science 2024-04-29 Qingyao Li , Lingyue Fu , Weiming Zhang , Xianyu Chen , Jingwei Yu , Wei Xia , Weinan Zhang , Ruiming Tang , Yong Yu

Given the increasing demands in computer programming education and the rapid advancement of large language models (LLMs), LLMs play a critical role in programming education. This study provides a systematic review of selected empirical…

Computers and Society · Computer Science 2025-06-30 Meina Zhu , Lanyu Xu , Barbara Ericson

Large language models (LLMs) have achieved remarkable success across natural language processing tasks, yet their widespread deployment raises pressing concerns around privacy, copyright, security, and bias. Machine unlearning has emerged…

Computation and Language · Computer Science 2026-01-21 Tyler Lizzo , Larry Heck

Recently, there has been a significant upsurge of interest in leveraging large language models (LLMs) to assist scientific discovery. However, most LLMs only focus on general science, while they lack domain-specific knowledge, such as…

Computation and Language · Computer Science 2024-11-13 Liangtai Sun , Danyu Luo , Da Ma , Zihan Zhao , Baocai Chen , Zhennan Shen , Su Zhu , Lu Chen , Xin Chen , Kai Yu

The field of chemistry and Artificial Intelligence (AI) intersection is an area of active research that aims to accelerate scientific discovery. The integration of large language models (LLMs) with scientific modalities has shown…

Computation and Language · Computer Science 2024-07-16 Dimitris Gkoumas

In recent years, large language models (LLMs) have spurred a new research paradigm in natural language processing. Despite their excellent capability in knowledge-based question answering and reasoning, their potential to retain faulty or…

Computation and Language · Computer Science 2023-12-11 Nianwen Si , Hao Zhang , Heyu Chang , Wenlin Zhang , Dan Qu , Weiqiang Zhang

Large Language Models (LLMs) trained on web-scale text corpora have been shown to capture world knowledge in their parameters. However, the mechanism by which language models store different types of knowledge is poorly understood. In this…

Computation and Language · Computer Science 2024-11-08 Jared Fernandez , Yonatan Bisk , Emma Strubell

The integration of Large Language Models (LLMs) into the drug discovery and development field marks a significant paradigm shift, offering novel methodologies for understanding disease mechanisms, facilitating drug discovery, and optimizing…

Quantitative Methods · Quantitative Biology 2024-09-10 Yizhen Zheng , Huan Yee Koh , Maddie Yang , Li Li , Lauren T. May , Geoffrey I. Webb , Shirui Pan , George Church

There is widespread optimism that frontier Large Language Models (LLMs) and LLM-augmented systems have the potential to rapidly accelerate scientific discovery across disciplines. Today, many benchmarks exist to measure LLM knowledge and…

Chemical language models (CLMs) are prominent for their effectiveness in exploring chemical space and enabling molecular engineering. However, while exploring chemical-linguistic space, CLMs suffer from the gap between natural language and…

Computational Engineering, Finance, and Science · Computer Science 2025-01-07 Liuzhenghao Lv , Hao Li , Yu Wang , Zhiyuan Yan , Zijun Chen , Zongying Lin , Li Yuan , Yonghong Tian

Predictive analysis is a cornerstone of modern decision-making, with applications in various domains. Large Language Models (LLMs) have emerged as powerful tools in enabling nuanced, knowledge-intensive conversations, thus aiding in complex…

Computation and Language · Computer Science 2025-05-26 Qin Chen , Yuanyi Ren , Xiaojun Ma , Yuyang Shi

The exponential growth of text-based data in domains such as healthcare, education, and social sciences has outpaced the capacity of traditional qualitative analysis methods, which are time-intensive and prone to subjectivity. Large…

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