Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Abstract
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.
Cite
@article{arxiv.2411.15221,
title = {Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry},
author = {Yoel Zimmermann and Adib Bazgir and Zartashia Afzal and Fariha Agbere and Qianxiang Ai and Nawaf Alampara and Alexander Al-Feghali and Mehrad Ansari and Dmytro Antypov and Amro Aswad and Jiaru Bai and Viktoriia Baibakova and Devi Dutta Biswajeet and Erik Bitzek and Joshua D. Bocarsly and Anna Borisova and Andres M Bran and L. Catherine Brinson and Marcel Moran Calderon and Alessandro Canalicchio and Victor Chen and Yuan Chiang and Defne Circi and Benjamin Charmes and Vikrant Chaudhary and Zizhang Chen and Min-Hsueh Chiu and Judith Clymo and Kedar Dabhadkar and Nathan Daelman and Archit Datar and Wibe A. de Jong and Matthew L. Evans and Maryam Ghazizade Fard and Giuseppe Fisicaro and Abhijeet Sadashiv Gangan and Janine George and Jose D. Cojal Gonzalez and Michael Götte and Ankur K. Gupta and Hassan Harb and Pengyu Hong and Abdelrahman Ibrahim and Ahmed Ilyas and Alishba Imran and Kevin Ishimwe and Ramsey Issa and Kevin Maik Jablonka and Colin Jones and Tyler R. Josephson and Greg Juhasz and Sarthak Kapoor and Rongda Kang and Ghazal Khalighinejad and Sartaaj Khan and Sascha Klawohn and Suneel Kuman and Alvin Noe Ladines and Sarom Leang and Magdalena Lederbauer and Sheng-Lun and Liao and Hao Liu and Xuefeng Liu and Stanley Lo and Sandeep Madireddy and Piyush Ranjan Maharana and Shagun Maheshwari and Soroush Mahjoubi and José A. Márquez and Rob Mills and Trupti Mohanty and Bernadette Mohr and Seyed Mohamad Moosavi and Alexander Moßhammer and Amirhossein D. Naghdi and Aakash Naik and Oleksandr Narykov and Hampus Näsström and Xuan Vu Nguyen and Xinyi Ni and Dana O'Connor and Teslim Olayiwola and Federico Ottomano and Aleyna Beste Ozhan and Sebastian Pagel and Chiku Parida and Jaehee Park and Vraj Patel and Elena Patyukova and Martin Hoffmann Petersen and Luis Pinto and José M. Pizarro and Dieter Plessers and Tapashree Pradhan and Utkarsh Pratiush and Charishma Puli and Andrew Qin and Mahyar Rajabi and Francesco Ricci and Elliot Risch and Martiño Ríos-García and Aritra Roy and Tehseen Rug and Hasan M Sayeed and Markus Scheidgen and Mara Schilling-Wilhelmi and Marcel Schloz and Fabian Schöppach and Julia Schumann and Philippe Schwaller and Marcus Schwarting and Samiha Sharlin and Kevin Shen and Jiale Shi and Pradip Si and Jennifer D'Souza and Taylor Sparks and Suraj Sudhakar and Leopold Talirz and Dandan Tang and Olga Taran and Carla Terboven and Mark Tropin and Anastasiia Tsymbal and Katharina Ueltzen and Pablo Andres Unzueta and Archit Vasan and Tirtha Vinchurkar and Trung Vo and Gabriel Vogel and Christoph Völker and Jan Weinreich and Faradawn Yang and Mohd Zaki and Chi Zhang and Sylvester Zhang and Weijie Zhang and Ruijie Zhu and Shang Zhu and Jan Janssen and Calvin Li and Ian Foster and Ben Blaiszik},
journal= {arXiv preprint arXiv:2411.15221},
year = {2025}
}
Comments
Updating author information, the submission remains largely unchanged. 98 pages total