This is the official website for the LLM Hackathon for Applications in Materials Science & Chemistry, a hybrid international hackathon connecting researchers from across the globe to explore and solve problems in materials science and chemistry using Large Language Models.
The LLM Hackathon brings together the brightest minds from academia and industry for a weekend dedicated to solving critical challenges in materials science and chemistry using the power of Large Language Models. This event showcases innovative applications at the intersection of AI and molecular science.
Dates: September 11-12, 2025
- Kick-off: September 11, 9:30 AM (CT)
- Hacking Period: September 11-12
- Submission Deadline: September 12, 5:00 PM (CT)
Format: Hybrid (online + on-site locations)
- Toronto, Canada: University of Toronto
- Durham, USA: Duke University
- Pittsburgh, USA: Carnegie Mellon University
- Sydney, Australia: University of New South Wales
- West Lafayette, USA: Purdue University
- Baltimore, USA: Johns Hopkins University
- Berlin, Germany: Center for Materials Science Berlin
- London, UK: King's College London
- Oxford, UK: University of Oxford
- Lemont, USA: Argonne National Laboratory
- Express Interest: Complete the short "Site Host" form so we can learn about your venue and primary contact.
- Meet Site Requirements: Confirm that you can provide the Site Requirements below.
- Promote Locally: Share the registration link and your room location with your community.
- Event: Welcome participants, keep the schedule on track, and upload photos / short updates to our shared Slack.
- Reliable Internet: Stable, high-speed Wi-Fi (or wired) that can handle video streaming and multiple laptops.
- Physical Space: One or more rooms with tables, chairs, and power outlets.
- Local Site Lead: A designated organizer who remains on-site (or on-call) throughout the event.
- Accessibility and Safety:
- Responsible for safety, following local rules and regulations
- Schedule reminders and liaising with the central team via Slack
- ADA-compliant entrance/restrooms where possible
- Harassment-free environment
- Optional Extras:
- Light refreshments (coffee, water, snacks) or a list of nearby food options
- Swag or local prizes—totally up to you!
- A digital participant kit (schedule, central judging rubric, submission instructions)
- Shared assets to help to advertise your site
- A dedicated Slack team for participants and a private channel for site hosts
- Post-event recognition: every site and its standout projects will be highlighted in the official recap
34 projects were submitted across 7 on-site locations and virtual participation.
Publication: Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry - arXiv Preprint
Selected Projects Publication: 34 Examples of LLM Applications in Materials Science and Chemistry: Towards Automation, Assistants, Agents, and Accelerated Scientific Discovery - arXiv Preprint
Prize Winners:
- 1st: LangSim
- 2nd: GlossaGen
- 3rd: PoreVoyant
- 4th: Team Datalab
Additional prizes awarded by Neo4j, Anthropic, and Reincarnate.
14 pioneering projects established the foundation for LLM applications in materials science and chemistry.
Publication: 14 examples of how LLMs can transform materials science and chemistry: a reflection on a large language model hackathon - Digital Discovery
The website provides comprehensive resources including:
- LLM fundamentals and architecture tutorials
- Library-specific guides (RDKit, PySCF, ASE, Pymatgen, LangChain, LangGraph)
- Fine-tuning and RAG technique tutorials
- Materials Science: Materials Project, NOMAD Laboratory, Crystallography Open Database
- Chemistry: PubChem, ChEMBL, Open Reaction Database, USPTO Reaction Datasets
- General: arXiv preprints, Hugging Face datasets, Kaggle collections
- Key reviews on LLMs in materials and chemistry
- Survey papers on AI for materials science
- Foundation models and autonomous agents research
- 1st Place: $1,000
- 2nd Place: $500
- 3rd Place: $250
- Special Awards: Various sponsor prizes
- Potential for Impact: Research advancement potential
- Innovativeness: Unique approaches and creativity
- Scalability: Growth and user accommodation capability
- Relevance: Advancement of materials science and chemistry
Lead Organizer: Dr. Benjamin J. Blaiszik
University of Chicago and Argonne National Laboratory
Volunteers: Aritra Roy, Hassan Harb, Piyush R. Maharana, Pranav Krishnan, Thomas Pruyn, Adib Bazgir, Alexander Al-Feghali
- LILA (Learning in Artificial Intelligence and Applications)
- HuggingFace
- AIChemy
- Registration: lu.ma/hspoki8y
- Slack Community: cutt.ly/llm-hackathon-slack
- Contact:
- blaiszik@uchicago.edu [Dr. Ben Blaiszik],
- contact@aritraroy.live [Aritra Roy]
- hharb@anl.gov [Hassan Harb]
- tom.pruyn@mail.utoronto.ca [Thomas Pruyn]
The website includes:
- Event information and schedule
- Comprehensive participant resources
- Past project showcases with links to repositories
- Submission guidelines and FAQ
- Information about on-site locations and hosting requirements
This hackathon represents the collaborative effort to advance the intersection of artificial intelligence and molecular science through community-driven innovation.