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Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry

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arxiv 2411.15221 v2 pith:PGFBIFJG submitted 2024-11-20 cs.LG cond-mat.mtrl-sciphysics.chem-ph

Yoel Zimmermann , Adib Bazgir , Zartashia Afzal , Fariha Agbere , Qianxiang Ai , Nawaf Alampara , Alexander Al-Feghali , Mehrad Ansari
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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 (Mark) 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 Mo{ss}hammer 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
This is my paper · ORCID
classification cs.LGcond-mat.mtrl-sciphysics.chem-ph
keywords applicationshackathonchemistryllmsmaterialsresearchsciencescientific
verification ladder T0 review T1 audit T2 compute T3 formal
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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 submissions spanned seven key application areas and demonstrated the diverse utility of LLMs for applications in (1) molecular and material property prediction; (2) molecular and material design; (3) automation and novel interfaces; (4) scientific communication and education; (5) research data management and automation; (6) hypothesis generation and evaluation; and (7) knowledge extraction and reasoning from scientific literature. Each team submission is presented in a summary table with links to the code and as brief papers in the appendix. Beyond team results, we discuss the hackathon event and its hybrid format, which included physical hubs in Toronto, Montreal, San Francisco, Berlin, Lausanne, and Tokyo, alongside a global online hub to enable local and virtual collaboration. Overall, the event highlighted significant improvements in LLM capabilities since the previous year's hackathon, suggesting continued expansion of LLMs for applications in materials science and chemistry research. These outcomes demonstrate the dual utility of LLMs as both multipurpose models for diverse machine learning tasks and platforms for rapid prototyping custom applications in scientific research.

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