Reflections from the 2024 Large Language Model (LLM) Hackathon for
  Applications in Materials Science and Chemistry
Authors: name: Yoel Zimmermann; name: Adib Bazgir; name: Zartashia Afzal; name: Fariha Agbere; name: Qianxiang Ai; name: Nawaf Alampara; name: Alexander Al-Feghali; name: Mehrad Ansari; name: Dmytro Antypov; name: Amro Aswad; name: Jiaru Bai; name: Viktoriia Baibakova; name: Devi Dutta Biswajeet; name: Erik Bitzek; name: Joshua D. Bocarsly; name: Anna Borisova; name: Andres M Bran; name: L. Catherine Brinson; name: Marcel Moran Calderon; name: Alessandro Canalicchio; name: Victor Chen; name: Yuan Chiang; name: Defne Circi; name: Benjamin Charmes; name: Vikrant Chaudhary; name: Zizhang Chen; name: Min-Hsueh Chiu; name: Judith Clymo; name: Kedar Dabhadkar; name: Nathan Daelman; name: Archit Datar; name: Matthew L. Evans; name: Maryam Ghazizade Fard; name: Giuseppe Fisicaro; name: Abhijeet Sadashiv Gangan; name: Janine George; name: Jose D. Cojal Gonzalez; name: Michael Götte; name: Ankur K. Gupta; name: Hassan Harb; name: Pengyu Hong; name: Abdelrahman Ibrahim; name: Ahmed Ilyas; name: Alishba Imran; name: Kevin Ishimwe; name: Ramsey Issa; name: Kevin Maik Jablonka; name: Colin Jones; name: Tyler R. Josephson; name: Greg Juhasz; name: Sarthak Kapoor; name: Rongda Kang; name: Ghazal Khalighinejad; name: Sartaaj Khan; name: Sascha Klawohn; name: Suneel Kuman; name: Alvin Noe Ladines; name: Sarom Leang; name: Magdalena Lederbauer; name: Sheng-Lun Mark Liao; name: Hao Liu; name: Xuefeng Liu; name: Stanley Lo; name: Sandeep Madireddy; name: Piyush Ranjan Maharana; name: Shagun Maheshwari; name: Soroush Mahjoubi; name: José A. Márquez; name: Rob Mills; name: Trupti Mohanty; name: Bernadette Mohr; name: Seyed Mohamad Moosavi; name: Alexander Moßhammer; name: Amirhossein D. Naghdi; name: Aakash Naik; name: Oleksandr Narykov; name: Hampus Näsström; name: Xuan Vu Nguyen; name: Xinyi Ni; name: Dana O'Connor; name: Teslim Olayiwola; name: Federico Ottomano; name: Aleyna Beste Ozhan; name: Sebastian Pagel; name: Chiku Parida; name: Jaehee Park; name: Vraj Patel; name: Elena Patyukova; name: Martin Hoffmann Petersen; name: Luis Pinto; name: José M. Pizarro; name: Dieter Plessers; name: Tapashree Pradhan; name: Utkarsh Pratiush; name: Charishma Puli; name: Andrew Qin; name: Mahyar Rajabi; name: Francesco Ricci; name: Elliot Risch; name: Martiño Ríos-García; name: Aritra Roy; name: Tehseen Rug; name: Hasan M Sayeed; name: Markus Scheidgen; name: Mara Schilling-Wilhelmi; name: Marcel Schloz; name: Fabian Schöppach; name: Julia Schumann; name: Philippe Schwaller; name: Marcus Schwarting; name: Samiha Sharlin; name: Kevin Shen; name: Jiale Shi; name: Pradip Si; name: Jennifer D'Souza; name: Taylor Sparks; name: Suraj Sudhakar; name: Leopold Talirz; name: Dandan Tang; name: Olga Taran; name: Carla Terboven; name: Mark Tropin; name: Anastasiia Tsymbal; name: Katharina Ueltzen; name: Pablo Andres Unzueta; name: Archit Vasan; name: Tirtha Vinchurkar; name: Trung Vo; name: Gabriel Vogel; name: Christoph Völker; name: Jan Weinreich; name: Faradawn Yang; name: Mohd Zaki; name: Chi Zhang; name: Sylvester Zhang; name: Weijie Zhang; name: Ruijie Zhu; name: Shang Zhu; name: Jan Janssen; name: Ian Foster; name: Ben Blaiszik
Published: 2024-11-20 23:08:01

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.