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Providing explainable molecular property predictions is critical for many scientific domains, such as drug discovery and material science. Though transformer-based language models have shown great potential in accurate molecular property…

Machine Learning · Computer Science 2026-01-14 Zhenzhong Wang , Zehui Lin , Wanyu Lin , Ming Yang , Minggang Zeng , Kay Chen Tan

Large language models (LLMs) are becoming increasingly better at a wide range of Natural Language Processing tasks (NLP), such as text generation and understanding. Recently, these models have extended their capabilities to coding tasks,…

Machine Learning · Computer Science 2024-10-23 Nishat Raihan , Mohammed Latif Siddiq , Joanna C. S. Santos , Marcos Zampieri

Large Language Models (LLMs) have demonstrated exceptional capabilities in various natural language tasks, often achieving performances that surpass those of humans. Despite these advancements, the domain of mathematics presents a…

Computation and Language · Computer Science 2024-04-02 Ankit Satpute , Noah Giessing , Andre Greiner-Petter , Moritz Schubotz , Olaf Teschke , Akiko Aizawa , Bela Gipp

There is a significant potential for coding skills to transition fully to natural language in the future. In this context, large language models (LLMs) have shown impressive natural language processing abilities to generate sophisticated…

Materials Science · Physics 2024-06-25 Prathamesh Satpute , Saurabh Tiwari , Maneet Gupta , Supriyo Ghosh

With the rising human-like precision of Large Language Models (LLMs) in numerous tasks, their utilization in a variety of real-world applications is becoming more prevalent. Several studies have shown that LLMs excel on many standard NLP…

Computation and Language · Computer Science 2024-04-03 Rishav Hada , Varun Gumma , Mohamed Ahmed , Kalika Bali , Sunayana Sitaram

Large Language Models (LLMs) exhibit world knowledge and inference capabilities, making them powerful tools for various applications. This paper proposes a feedback loop mechanism that leverages these capabilities to tune Evolution…

Machine Learning · Computer Science 2024-05-21 Oliver Kramer

Large language models (LLMs) demonstrate extraordinary abilities in a wide range of natural language processing (NLP) tasks. In this paper, we show that, beyond text understanding capability, LLMs are capable of processing text layouts that…

Computation and Language · Computer Science 2024-08-29 Weiming Li , Manni Duan , Dong An , Yan Shao

As large language models have shown remarkable capabilities in conversing via natural language, the question arises as to how LLMs could potentially assist chemical engineers in research and industry with domain-specific tasks. We generate…

Programming Languages · Computer Science 2025-03-24 Sophia Rupprecht , Yassine Hounat , Monisha Kumar , Giacomo Lastrucci , Artur M. Schweidtmann

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) exhibit emerging in-context learning abilities through prompt engineering. The recent progress in large-scale generative models has further expanded their use in real-world language applications. However, the…

Computation and Language · Computer Science 2024-04-12 Linyi Yang , Shuibai Zhang , Zhuohao Yu , Guangsheng Bao , Yidong Wang , Jindong Wang , Ruochen Xu , Wei Ye , Xing Xie , Weizhu Chen , Yue Zhang

Determining the ideal architecture for deep learning models, such as the number of layers and neurons, is a difficult and resource-intensive process that frequently relies on human tuning or computationally costly optimization approaches.…

Artificial Intelligence · Computer Science 2025-04-22 Saad Hameed , Basheer Qolomany , Samir Brahim Belhaouari , Mohamed Abdallah , Junaid Qadir , Ala Al-Fuqaha

While large language models (LLMs), such as GPT-3, appear to be robust and general, their reasoning ability is not at a level to compete with the best models trained for specific natural language reasoning problems. In this study, we…

Computation and Language · Computer Science 2023-07-18 Zhun Yang , Adam Ishay , Joohyung Lee

Large language models (LLMs) have shown exceptional performance across various text generation tasks but remain under-explored in the patent domain, which offers highly structured and precise language. This paper constructs a dataset to…

Computation and Language · Computer Science 2025-05-27 Lekang Jiang , Caiqi Zhang , Pascal A Scherz , Stephan Goetz

This paper examines the performance of two Large Language Models (LLMs), GPT3.5 and Llama2 and one Small Language Model (SLM) Gemma, across three different classification tasks within the climate change (CC) and environmental domain.…

Computation and Language · Computer Science 2024-09-02 Francesca Grasso , Stefano Locci

We propose fine-tuning large language models for generation of stable materials. While unorthodox, fine-tuning large language models on text-encoded atomistic data is simple to implement yet reliable, with around 90% of sampled structures…

Machine Learning · Computer Science 2025-07-25 Nate Gruver , Anuroop Sriram , Andrea Madotto , Andrew Gordon Wilson , C. Lawrence Zitnick , Zachary Ulissi

Large Language Models (LLM) have recently been shown to perform well at various tasks from language understanding, reasoning, storytelling, and information search to theory of mind. In an extension of this work, we explore the ability of…

Computation and Language · Computer Science 2023-10-31 Nutchanon Yongsatianchot , Tobias Thejll-Madsen , Stacy Marsella

In recent years, the field of radiology has increasingly harnessed the power of artificial intelligence (AI) to enhance diagnostic accuracy, streamline workflows, and improve patient care. Large language models (LLMs) have emerged as…

Computation and Language · Computer Science 2024-12-17 Yucheng Shi , Peng Shu , Zhengliang Liu , Zihao Wu , Quanzheng Li , Tianming Liu , Ninghao Liu , Xiang Li

Transformer neural networks show promising capabilities, in particular for uses in materials analysis, design and manufacturing, including their capacity to work effectively with both human language, symbols, code, and numerical data. Here…

Computation and Language · Computer Science 2023-11-01 Markus J. Buehler

Large Language Models (LLMs) have shown exceptional capabilities in Natural Language Processing (NLP) across diverse domains. However, their application in specialized tasks such as Legal Judgment Prediction (LJP) for low-resource languages…

Computation and Language · Computer Science 2025-03-03 Mohamed Bayan Kmainasi , Ali Ezzat Shahroor , Amani Al-Ghraibah

Citation practices are crucial in shaping the structure of scientific knowledge, yet they are often influenced by contemporary norms and biases. The emergence of Large Language Models (LLMs) introduces a new dynamic to these practices.…

Digital Libraries · Computer Science 2024-08-27 Andres Algaba , Carmen Mazijn , Vincent Holst , Floriano Tori , Sylvia Wenmackers , Vincent Ginis