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Large Language Models (LLMs) are general-purpose tools with wide-ranging applications, including in materials science. In this work, we introduce aLLoyM, a fine-tuned LLM specifically trained on alloy compositions, temperatures, and their…

Materials Science · Physics 2026-04-30 Yuna Oikawa , Guillaume Deffrennes , Taichi Abe , Ryo Tamura , Koji Tsuda

Active learning (AL) accelerates scientific discovery by prioritizing the most informative experiments, but traditional machine learning (ML) models used in AL suffer from cold-start limitations and domain-specific feature engineering,…

Machine Learning · Computer Science 2025-12-05 Hongchen Wang , Rafael Espinosa Castañeda , Jay R. Werber , Yao Fehlis , Edward Kim , Jason Hattrick-Simpers

Material selection is a crucial step in conceptual design due to its significant impact on the functionality, aesthetics, manufacturability, and sustainability impact of the final product. This study investigates the use of Large Language…

Computation and Language · Computer Science 2024-05-08 Daniele Grandi , Yash Patawari Jain , Allin Groom , Brandon Cramer , Christopher McComb

This work presents an analytical framework for the design and analysis of LLM-based algorithms, i.e., algorithms that contain one or multiple calls of large language models (LLMs) as sub-routines and critically rely on the capabilities of…

Machine Learning · Computer Science 2025-10-14 Yanxi Chen , Yaliang Li , Bolin Ding , Jingren Zhou

Pre-experiment stratification, or blocking, is a well-established technique for designing more efficient experiments and increasing the precision of the experimental estimates. However, when researchers have access to many covariates at the…

Econometrics · Economics 2025-10-01 George Gui , Seungwoo Kim

Declarative specifications have a vital role to play in developing safe and dependable software systems. Writing specifications correctly, however, remains particularly challenging. This paper presents a controlled experiment on using large…

Software Engineering · Computer Science 2025-07-22 Yang Hong , Shan Jiang , Yulei Fu , Sarfraz Khurshid

Conventional mechanical design follows an iterative process in which initial concepts are refined through cycles of expert assessment and resource-intensive Finite Element Method (FEM) analysis to meet performance goals. While machine…

Machine Learning · Computer Science 2025-05-02 Yayati Jadhav , Amir Barati Farimani

The usefulness of Large Language Models (LLM) is being continuously tested in various fields. However, their intrinsic linguistic characteristic is still one of the limiting factors when applying these models to exact sciences. In this…

Artificial Intelligence · Computer Science 2024-09-24 Jonathan Paul Driemeyer Brown , Tiago Oliveira Weber

Large Language Models (LLMs) have advanced Automated Heuristic Design (AHD) in combinatorial optimization (CO) in the past few years. However, existing discovery pipelines often require extensive manual trial-and-error or reliance on domain…

Neural and Evolutionary Computing · Computer Science 2026-02-19 Mingxin Yu , Ruixiao Yang , Chuchu Fan

We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…

Materials Science · Physics 2013-05-29 H. -S. Nam , M. I. Mendelev , D. J. Srolovitz

Design studies aim to create visualization solutions for real-world problems of different application domains. Recently, the emergence of large language models (LLMs) has introduced new opportunities to enhance the design study process,…

Human-Computer Interaction · Computer Science 2025-08-14 Shaolun Ruan , Rui Sheng , Xiaolin Wen , Jiachen Wang , Tianyi Zhang , Yong Wang , Tim Dwyer , Jiannan Li

Although large language models (LLMs) have demonstrated impressive ability in code generation, they are still struggling to address the complicated intent provided by humans. It is widely acknowledged that humans typically employ planning…

Software Engineering · Computer Science 2025-10-21 Xue Jiang , Yihong Dong , Lecheng Wang , Zheng Fang , Qiwei Shang , Ge Li , Zhi Jin , Wenpin Jiao

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

Large Language Models (LLMs) have shown remarkable performance in various basic natural language tasks. For completing the complex task, we still need a plan for the task to guide LLMs to generate the specific solutions step by step. LLMs…

Computation and Language · Computer Science 2023-12-14 Yiduo Guo , Yaobo Liang , Chenfei Wu , Wenshan Wu , Dongyan Zhao , Nan Duan

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

Large language models (LLMs) bear promise as a fast and accurate material modeling paradigm for evaluation, analysis, and design. Their vast number of trainable parameters necessitates a wealth of data to achieve accuracy and mitigate…

Machine Learning · Computer Science 2024-07-04 Ning Liu , Siavash Jafarzadeh , Brian Y. Lattimer , Shuna Ni , Jim Lua , Yue Yu

Modern signal processing (SP) pipelines, whether model-based or data-driven, often constrained by complex and fragmented workflow, rely heavily on expert knowledge and manual engineering, and struggle with adaptability and generalization…

Machine Learning · Computer Science 2025-10-31 Junlong Ke , Qiying Hu , Shenghai Yuan , Yuecong Xu , Jianfei Yang

We study the use of large language models (LLMs) for physics instrument design and compare their performance to reinforcement learning (RL). Using only prompting, LLMs are given task constraints and summaries of prior high-scoring designs…

Instrumentation and Detectors · Physics 2026-01-13 Sara Zoccheddu , Shah Rukh Qasim , Patrick Owen , Nicola Serra

Recent research has highlighted the potential of large language models (LLMs) to improve their problem-solving capabilities with the aid of suitable external tools. In our work, we further advance this concept by introducing a closed-loop…

Machine Learning · Computer Science 2024-03-12 Tianle Cai , Xuezhi Wang , Tengyu Ma , Xinyun Chen , Denny Zhou

The usage of Large Language Models (LLMs) for software and test development has continued to increase since LLMs were first introduced, but only recently have the expectations of LLMs become more realistic. Verifying the correctness of code…

Software Engineering · Computer Science 2025-08-20 Zachariah Sollenberger , Rahul Patel , Saieda Ali Zada , Sunita Chandrasekaran
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