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Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The…

Machine Learning · Computer Science 2025-01-06 Yoel Zimmermann , Adib Bazgir , Zartashia Afzal , Fariha Agbere , Qianxiang Ai , Nawaf Alampara , Alexander Al-Feghali , Mehrad Ansari , Dmytro Antypov , Amro Aswad , Jiaru Bai , Viktoriia Baibakova , Devi Dutta Biswajeet , Erik Bitzek , Joshua D. Bocarsly , Anna Borisova , Andres M Bran , L. Catherine Brinson , Marcel Moran Calderon , Alessandro Canalicchio , Victor Chen , Yuan Chiang , Defne Circi , Benjamin Charmes , Vikrant Chaudhary , Zizhang Chen , Min-Hsueh Chiu , Judith Clymo , Kedar Dabhadkar , Nathan Daelman , Archit Datar , Wibe A. de Jong , Matthew L. Evans , Maryam Ghazizade Fard , Giuseppe Fisicaro , Abhijeet Sadashiv Gangan , Janine George , Jose D. Cojal Gonzalez , Michael Götte , Ankur K. Gupta , Hassan Harb , Pengyu Hong , Abdelrahman Ibrahim , Ahmed Ilyas , Alishba Imran , Kevin Ishimwe , Ramsey Issa , Kevin Maik Jablonka , Colin Jones , Tyler R. Josephson , Greg Juhasz , Sarthak Kapoor , Rongda Kang , Ghazal Khalighinejad , Sartaaj Khan , Sascha Klawohn , Suneel Kuman , Alvin Noe Ladines , Sarom Leang , Magdalena Lederbauer , Sheng-Lun , Liao , Hao Liu , Xuefeng Liu , Stanley Lo , Sandeep Madireddy , Piyush Ranjan Maharana , Shagun Maheshwari , Soroush Mahjoubi , José A. Márquez , Rob Mills , Trupti Mohanty , Bernadette Mohr , Seyed Mohamad Moosavi , Alexander Moßhammer , Amirhossein D. Naghdi , Aakash Naik , Oleksandr Narykov , Hampus Näsström , Xuan Vu Nguyen , Xinyi Ni , Dana O'Connor , Teslim Olayiwola , Federico Ottomano , Aleyna Beste Ozhan , Sebastian Pagel , Chiku Parida , Jaehee Park , Vraj Patel , Elena Patyukova , Martin Hoffmann Petersen , Luis Pinto , José M. Pizarro , Dieter Plessers , Tapashree Pradhan , Utkarsh Pratiush , Charishma Puli , Andrew Qin , Mahyar Rajabi , Francesco Ricci , Elliot Risch , Martiño Ríos-García , Aritra Roy , Tehseen Rug , Hasan M Sayeed , Markus Scheidgen , Mara Schilling-Wilhelmi , Marcel Schloz , Fabian Schöppach , Julia Schumann , Philippe Schwaller , Marcus Schwarting , Samiha Sharlin , Kevin Shen , Jiale Shi , Pradip Si , Jennifer D'Souza , Taylor Sparks , Suraj Sudhakar , Leopold Talirz , Dandan Tang , Olga Taran , Carla Terboven , Mark Tropin , Anastasiia Tsymbal , Katharina Ueltzen , Pablo Andres Unzueta , Archit Vasan , Tirtha Vinchurkar , Trung Vo , Gabriel Vogel , Christoph Völker , Jan Weinreich , Faradawn Yang , Mohd Zaki , Chi Zhang , Sylvester Zhang , Weijie Zhang , Ruijie Zhu , Shang Zhu , Jan Janssen , Calvin Li , Ian Foster , Ben Blaiszik

The advancement of Large Language Models (LLMs), including GPT-4, provides exciting new opportunities for generative design. We investigate the application of this tool across the entire design and manufacturing workflow. Specifically, we…

Large language models (LLMs) are rapidly changing how researchers in materials science and chemistry discover, organize, and act on scientific knowledge. This paper analyzes a broad set of community-developed LLM applications in an effort…

Materials Science · Physics 2026-05-06 Aritra Roy , Kevin Shen , Andrew MacBride , Awwal Oladipupo , Mudassra Taskeen , Wojtek Treyde , Ruaa A. E. A. Abakar , Ahmad D. Abbas , Elsayed Abdelfatah , Abbas A. Abdullahi , Seham S. Abyah , Chahd Rahyl Adjmi , Fariha Agbere , Savyasanchi Aggarwal , Muhammad Ahmed , Tasnim Ahmed , Motasem Ajlouni , Mattias Akke , Hussein AlAdwan , Anwaar S. Alazani , Zahra A. Alharbi , Wajd A. Aljulyhi , Mohammed A. AlKubaish , Fatima A. Almahri , Sayed A. Almohri , David Obeh Alobo , Mohammed Alouni , Azizah S. Alqahtani , Omar Alsaigh , Husain Althagafi , Md. Aqib Aman , Lena Ara , Arifin , Ignacio Arretche , Abdulaziz Ashy , Syeda A. Asim , Amro Aswad , Adeel Atta , Sören Auer , Abdullah al Azmi , Toheeb Balogun , Suvo Banik , Viktoriia Baibakova , Shakira A. Baksh , Neus G. Bastús , Christina J. Bayard , Adib Bazgir , Louis Beal , Lejla Biberić , Wahid Billah , Ankita Biswas , Joshua Bocarsly , Montassar T. Bouzidi , Esma B. Boydas , Youssef Briki , Cailin Buchanan , Mauricio Cafiero , Damien Caliste , Yi Cao , Rafael E. Castañeda , Sruthy K. Chandy , Benjamin Charmes , Shayantan Chaudhuri , Yiming Chen , Alexander Chen , Jieneng Chen , Min-Hsueh Chiu , Defne Circi , Cinthya H. Contreras , Yoann Cure , Nathan Daelman , Roshini Dantuluri , Thomas Davy , William Dawson , Leonid Didukh , Rui Ding , Aminu R. Doguwa , Claudia Draxl , Sathya Edamadaka , Oulaya Elargab , Christina Ertural , Matthew L. Evans , Edvin Fako , Hossam Farag , Nur A. Fathurrahman , Merve Fedai , Rodrigo P. Ferreira , Giuseppe Fisicaro , Thomas Frank , Sasi K. Gaddipati , Abhijeet Gangan , Jennifer Garland , James Garrick , Luigi Genovese , Maryam Ghadrdran , Sandip Giri , Maxime Goulet , Jeremy Goumaz , Sara U. Gracia , Jacob Graham , Gabriel Graves , Kevin P. Greenman , Tim Greitemeier , Cameron Gruich , Sophie Gu , Salomé Guilbert , Hans Gundlach , Muriel F. Gusta , Mourad El Haddaoui , Alexander J. Haibel , Anubhab Haldar , Vehaan Handa , Hassan Harb , Nathan D. Harms , Abdullah Al Hasan , Abir Hassan , Qiyao He , Andrés Henao-Aristizábal , Bram Hoex , Sungil Hong , Alexander J. Horvath , Md. Shaib Hossain , Yanqi Huang , Yuqing Huang , Kostiantyn Hubaiev , Donald Intal , Katherine Inzani , Kevin Ishimwe , Tugba Isik , Gopal R. Iyer , Katharina Jager , Jan Janssen , Hyewon Jeong , Michael Jirasek , Tyler R. Josephson , Nisarg Joshi , Yassir Ben Kacem , Remya A. M. Kalapurakal , Rakesh R. Kamath , Sugan Kanagasenthinathan , Dohun Kang , Jason Kantorow , Kübra Kaygisiz , Murat Keceli , Farhana Keya , Muhammad U. Khan , Sartaaj Takrim Khan , Hyungjun Kim , Alexander Kister , Sascha Klawohn , Collin Kovacs , Pranav Krishnan , Maurycy Kryzanowski , Ritesh Kumar , Suman Kumari , Gourav Kumbhojkar , Ryo Kuroki , Shashank Kushwaha , Magdalena Lederbauer , Jaejun Lee , Seunghan Lee , Jeonghwan Lee , Bingcan Li , Calvin Li , Zhanzhao Li , Shi Li , Shicheng Li , Chengyan Liu , Hao Liu , Tung Yan Liu , Yutong Liu , Lucia Vina-Lopez , Chayaphol Lortaraparsert , Andre K. Y. Low , Saffron Luxford , Carlos Madariaga , Rishikesh Magar , Piyush R. Maharana , Rahul Mallela , Shoaib Mahmud , Natesan Mani , Umair Mansoor , Omar B. Mansour , Cassandra Masschelein , Kinga O. Mastej , Ankit Mathanker , Jeffrey Meng , Omran Mezghani , Yidong Ming , Rishav Mitra , Michail Mitsakis , Matthew Miyagishima , Ravikumar Mohan , Naveen R. Mohanraj , Trupti Mohanty , Bernadette Mohr , Francisco A. Molina-Bakhos , Jeremy Monat , Seyed Mohamad Moosavi , Shayan Mousavi , Arman Moussavi , Rubel Mozumber , Muhammad J. Mufti , Diyana Muhammed , Ram Munde , Mrigi Munjal , José A. Márquez , Shankha Nag , Giacomo Nagaro , Juno Nam , Jose M. Napoles-Duarte , Ry Nduma , Xuan-Vu Nguyen , Ebrahim Norouzi , Oluwatosin Ohiro , Ryotaro Okabe , Viejay Ordillo , Shuichiro Ozawa , Sebastian Pagel , Daniel Palmer , Angela Pan , Akash Pandey , Vivek Pandit , Prakul Pandit , Chiku Parida , Jaehee Park , Hyunsoo Park , Hemangi Patel , Shakul Pathak , Taradutt Pattnaik , Elena Patyukova , Noah Paulson , Deepak S. Pendyala , Erick S. Pepek , Martin H. Petersen , Thang D. Pham , Aniket Phutane , Sabila K. Pinky , Étienne Polack , Alison Polasik , Maria Politi , Tim Pongratz , Akhila Ponugoti , Fabio Priante , Thomas Michael Pruyn , Sai S. Puppala , Mohammad A. Qazi , Heike Quosdorf , Gollam Rabby , Mohammad J. Raei , Md. Habibur Rahman , A. B. M. Ashikur Rahman , Subhashree Rajasekaran , Tawfiqur Rakib , Hemanth N. Ramesh , Vrushali Ranadive , Karnamohit Ranka , Bojana Rankovic , Adwaith Ravichandran , Ilija Rašović , Sergei Rigin , Tatem Rios , Varun Rishi , Victor Naden Robinson , Lucas S. Rodrigues , Oswaldo Rodriguez , Mahule Roy , Diptendu Roy , Subhas Roy , Arokia Anto Royan M , Joseph F. Rudzinski , Muhammad Sabih , Subramanyam Sahoo , Srusti Bheem Sain , Thahira Saliya , Vignesh Sampath , Jesus Diaz Sanchez , Arthur S. S. Santos , Muliady Satria , Hasan M. Sayeed , Jörg Schaarschmidt , Philippe Schwaller , Nofit Segal , Abhishec Senthilvel , Sherjeel Shabih , Devanshu Shah , Faezeh Shahmoradi , Samiha Sharlin , Killian Sheriff , Qiuyu Shi , Abubakar D. Shuaibu , Ayesha Siddiqua , M. A. Shadab Siddiqui , Darian Smalley , Benjamin Smith , Taylor D. Sparks , Daniel T. Speckhard , Elena Stojanovska , Akshay Subramanian , Jiwon Sun , Yunkai Sun , Abdul W. Syed , Souvik Ta , Izumi Takahara , Kelly Tallau , Guannan Tang , Ans B. Tariq , Sui X. Tay , Nurlybek Temirbay , Surya P. Tiwari , Febin Tom , Tajah Trapier , Kasidet J. Trerayapiwat , Samanvya Tripathi , Hawra H. Tuhaifa , Mustafa Unal , Mohammad Uzair , Vallabh Vasudevan , Estefania Vazquez , Victor Venturi , Rahul Verma , Ashwini Verma , Alvaro Vazquez-Mayagoitia , Nicholas Wagner , Araki Wakiuchi , Hao Wan , Liaoyaqi Wang , Wolfgang Wenzel , Alexander Wieczorek , Sze H. Wong , Yue Wu , Tong Xie , Andrew Yi , Ziqi Yin , Jodie A. Yuwono , Nahed A. Zaid , Mohd Zaki , Shehtab Zaman , Maimuna U. Zarewa , Mahtab Zehtab , Baosen Zhang , Wenyu Zhang , Melody Zhang , Yangfan Zhang , Yuwen Zhang , Runze Zhang , Zongmin Zhang , Huanhuan Zhao , Yuanlong Bill Zheng , Ramzi Zidani , Xue Zong , Ian Foster , Ben Blaiszik

The disruptive technology provided by large-scale pre-trained language models (LLMs) such as ChatGPT or GPT-4 has received significant attention in several application domains, often with an emphasis on high-level opportunities and…

Human-Computer Interaction · Computer Science 2023-06-27 Philippe J. Giabbanelli

In recent years, groundbreaking advancements in natural language processing have culminated in the emergence of powerful large language models (LLMs), which have showcased remarkable capabilities across a vast array of domains, including…

Computation and Language · Computer Science 2023-12-11 Microsoft Research AI4Science , Microsoft Azure Quantum

Cutting-edge Artificial Intelligence (AI) techniques keep reshaping our view of the world. For example, Large Language Models (LLMs) based applications such as ChatGPT have shown the capability of generating human-like conversation on…

Large Language Models (LLMs) with strong abilities in natural language processing tasks have emerged and have been applied in various kinds of areas such as science, finance and software engineering. However, the capability of LLMs to…

Computation and Language · Computer Science 2023-12-29 Taicheng Guo , Kehan Guo , Bozhao Nan , Zhenwen Liang , Zhichun Guo , Nitesh V. Chawla , Olaf Wiest , Xiangliang Zhang

Significant advancements have been made in one of the most critical branches of artificial intelligence: natural language processing (NLP). These advancements are exemplified by the remarkable success of OpenAI's GPT-3.5/4 and the recent…

Materials Science · Physics 2025-04-22 Zongrui Pei , Junqi Yin , Jiaxin Zhang

Large Language Models (LLMs) like GPT-3 and GPT-4 have emerged as groundbreaking innovations with capabilities that extend far beyond traditional AI applications. These sophisticated models, trained on massive datasets, can generate…

Software Engineering · Computer Science 2025-05-21 Md Asraful Haque

The rapid advances in Large Language Models (LLMs) have the potential to transform manufacturing industry, offering new opportunities to optimize processes, improve efficiency, and drive innovation. This paper provides a comprehensive…

Large language models (LLMs) are playing an increasingly important role in science and engineering. For example, their ability to parse and understand human and computer languages makes them powerful interpreters and their use in…

Materials Science · Physics 2023-10-19 Juan C. Verduzco , Ethan Holbrook , Alejandro Strachan

Large language models (LLMs) such as ChatGPT have received immense interest for their general-purpose language understanding and, in particular, their ability to generate high-quality text or computer code. For many professions, LLMs…

Computation and Language · Computer Science 2024-04-03 Simon Frieder , Julius Berner , Philipp Petersen , Thomas Lukasiewicz

ChatGPT and other state-of-the-art large language models (LLMs) are rapidly transforming multiple fields, offering powerful tools for a wide range of applications. These models, commonly trained on vast datasets, exhibit human-like text…

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

Large Language Models (LLMs) have garnered considerable interest due to their impressive natural language capabilities, which in conjunction with various emergent properties make them versatile tools in workflows ranging from complex code…

Materials Science · Physics 2024-10-22 Ge Lei , Ronan Docherty , Samuel J. Cooper

Large language models (LLMs) have emerged as powerful tools in chemistry, significantly impacting molecule design, property prediction, and synthesis optimization. This review highlights LLM capabilities in these domains and their potential…

Machine Learning · Computer Science 2024-11-18 Mayk Caldas Ramos , Christopher J. Collison , Andrew D. White

The startling success of ChatGPT and other large language models (LLMs) using transformer-based generative neural network architecture in applications such as natural language processing and image synthesis has many researchers excited…

Artificial Intelligence · Computer Science 2024-11-05 Venkat Venkatasubramanian , Arijit Chakraborty

Large language models (LLMs) are rapidly transforming materials science. This review examines recent LLM applications across the materials discovery pipeline, focusing on three key areas: mining scientific literature , predictive modelling,…

Computation and Language · Computer Science 2025-11-17 Fengxu Yang , Weitong Chen , Jack D. Evans

Data-driven techniques have a large potential to transform and accelerate the chemical sciences. However, chemical sciences also pose the unique challenge of very diverse, small, fuzzy datasets that are difficult to leverage in conventional…

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