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While current large language models (LLMs) demonstrate remarkable linguistic capabilities through training on massive unstructured text corpora, they remain inadequate in leveraging structured scientific data (e.g., chemical molecular…

Machine Learning · Computer Science 2025-04-08 Weichen Dai , Zijie Dai , Zhijie Huang , Yixuan Pan , Xinhe Li , Xi Li , Yi Zhou , Ji Qi , Wu Jiang

Large language models (LLMs) are powerful artificial intelligence (AI) tools transforming how research is conducted. However, their use in research has been met with skepticism, due to concerns about hallucinations, biases and potential…

Artificial Intelligence · Computer Science 2025-07-08 Ruian Ke , Ruy M. Ribeiro

In the past year, there has been a growing trend in applying Large Language Models (LLMs) to the field of medicine, particularly with the advent of advanced language models such as ChatGPT developed by OpenAI. However, there is limited…

Computation and Language · Computer Science 2024-02-27 Fujian Jia , Xin Liu , Lixi Deng , Jiwen Gu , Chunchao Pu , Tunan Bai , Mengjiang Huang , Yuanzhi Lu , Kang Liu

Simulation is an invaluable tool for developing and evaluating controllers for self-driving cars. Current simulation frameworks are driven by highly-specialist domain specific languages, and so a natural language interface would greatly…

Artificial Intelligence · Computer Science 2023-10-27 Antonio Valerio Miceli-Barone , Alex Lascarides , Craig Innes

Machine learning and Bayesian optimization (BO) algorithms can significantly accelerate the optimization of chemical reactions. Transfer learning can bolster the effectiveness of BO algorithms in low-data regimes by leveraging pre-existing…

Machine Learning · Computer Science 2025-04-15 Roshan Patel , Saeed Moayedpour , Louis De Lescure , Lorenzo Kogler-Anele , Alan Cherney , Sven Jager , Yasser Jangjou

The integration of experiment technologies with large language models (LLMs) is transforming scientific research, offering AI capabilities beyond specialized problem-solving to becoming research assistants for human scientists. In power…

Systems and Control · Electrical Eng. & Systems 2024-11-21 Mengshuo Jia , Zeyu Cui , Gabriela Hug

Protein language models (PLMs) have shown promise in improving the understanding of protein sequences, contributing to advances in areas such as function prediction and protein engineering. However, training these models from scratch…

Machine Learning · Computer Science 2024-12-19 Shivasankaran Vanaja Pandi , Bharath Ramsundar

A drug molecule is a substance that changes the organism's mental or physical state. Every approved drug has an indication, which refers to the therapeutic use of that drug for treating a particular medical condition. While the Large…

Artificial Intelligence · Computer Science 2024-02-20 David Oniani , Jordan Hilsman , Chengxi Zang , Junmei Wang , Lianjin Cai , Jan Zawala , Yanshan Wang

Large language models (LLMs), such as GPT-3 and GPT-4, have demonstrated exceptional performance in various natural language processing tasks and have shown the ability to solve certain reasoning problems. However, their reasoning…

Artificial Intelligence · Computer Science 2023-07-18 Adam Ishay , Zhun Yang , Joohyung Lee

Since the launch of ChatGPT, a powerful AI Chatbot developed by OpenAI, large language models (LLMs) have made significant advancements in both academia and industry, bringing about a fundamental engineering paradigm shift in many areas.…

Software Engineering · Computer Science 2023-11-22 Xiaoxia Liu , Jingyi Wang , Jun Sun , Xiaohan Yuan , Guoliang Dong , Peng Di , Wenhai Wang , Dongxia Wang

Large language models (LLMs) have revolutionized natural language processing (NLP) with impressive performance across various text-based tasks. However, the extension of text-dominant LLMs to with speech generation tasks remains…

Computation and Language · Computer Science 2024-10-29 Maohao Shen , Shun Zhang , Jilong Wu , Zhiping Xiu , Ehab AlBadawy , Yiting Lu , Mike Seltzer , Qing He

Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge. While Large Language Models…

Machine Learning · Computer Science 2026-01-15 Mianzhi Pan , JianFei Li , Peishuo Liu , Botian Wang , Yawen Ouyang , Yiming Rong , Hao Zhou , Jianbing Zhang

Large Language Models (LLMs) are becoming ubiquitous to create intelligent virtual assistants that assist users in interacting with a system, as exemplified in marketing. Although LLMs have been discussed in Modeling & Simulation (M&S), the…

Human-Computer Interaction · Computer Science 2024-09-25 Philippe J. Giabbanelli , Jose J. Padilla , Ameeta Agrawal

Recent breakthroughs in Large Language Models (LLMs), such as GPT-3 and Codex, now enable software developers to generate code based on a natural language prompt. Within computer science education, researchers are exploring the potential…

Computers and Society · Computer Science 2022-12-13 Stephen MacNeil , Andrew Tran , Juho Leinonen , Paul Denny , Joanne Kim , Arto Hellas , Seth Bernstein , Sami Sarsa

This contribution is concerned with the following issue: can pretrained large language models (LLMs) be refined and customized to the point where they become virtual assistants helping experts with the effective use of a simulation tool? In…

Artificial Intelligence · Computer Science 2025-08-20 Jingquan Wang , Andrew Negrut , Harry Zhang , Khailanii Slaton , Shu Wang , Radu Serban , Jinlong Wu , Dan Negrut

Large Language Models are versatile, general-purpose tools with a wide range of applications. Recently, the advent of "reasoning models" has led to substantial improvements in their abilities in advanced problem-solving domains such as…

Machine Learning · Computer Science 2025-07-14 Nicholas T. Runcie , Charlotte M. Deane , Fergus Imrie

Large language models (LLMs) offer new opportunities for automated data extraction and property prediction across materials science, yet their use in superconductivity research remains limited. Here we construct a large experimental…

Materials Science · Physics 2025-12-12 Suman Itani , Yibo Zhang , Ranjit Itani , Jiadong Zang

With the advent of large language models (LLMs), there is a growing interest in applying LLMs to scientific tasks. In this work, we conduct an experimental study to explore applicability of LLMs for configuring, annotating, translating,…

Human-Computer Interaction · Computer Science 2025-10-13 Orcun Yildiz , Tom Peterka

The advancement of Large Language Models (LLMs) for domain applications in fields such as materials science and engineering depends on the development of fine-tuning strategies that adapt models for specialized, technical capabilities. In…

Computation and Language · Computer Science 2024-09-06 Wei Lu , Rachel K. Luu , Markus J. Buehler

The rapid development of large language models (LLMs) has transformed many industries, including healthcare. However, previous medical LLMs have largely focused on leveraging general medical knowledge to provide responses, without…

Computation and Language · Computer Science 2024-12-23 Ruize Shi , Hong Huang , Wei Zhou , Kehan Yin , Kai Zhao , Yun Zhao