Caffeine-fuelled Australian AI team blazes a trail at global LLM Hackathon for materials discovery

When Dr. Tong Xie and his team from UNSW Sydney signed up for the global 'LLM Hackathon for Applications in Materials Science & Chemistry', they had one goal: harness the power of artificial intelligence to accelerate the discovery of materials that will shape a more sustainable future.

Supported by the Australian Centre for Advanced Photovoltaics (ACAP) and UNSW AI startup GreenDynamics, their spirited participation and results put Australia on the global map for next-generation AI-driven materials research.

The intense two-day hackathon kicked off 11am Sydney time, Saturday 11 September, 2025, and final projects had to be submitted by the 6pm deadline, the following day.

Dr. Tong Xie and his colleagues, including Alexander Chen, Jeffrey Meng, Ziqi Yin and Yangfan Zhang – a multidisciplinary group from computer science, chemistry, and materials science – collaborated shoulder to shoulder, fuelled by passion, expertise, and, as Dr. Xie quipped, “Six coffees and three Cokes, maybe more.”

The ACAP supported UNSW Hackathon team, (l-r) Tong Xie, Jeffrey Meng, Alexander Chen, Yangfan Zhang and Ziqi Yin.

The event brought together over 1200 researchers from across the world, connecting teams at sites in the US, Europe, and, for the second year, Australia. The annual hackathon is intended to showcase LLM applications in materials science and chemistry, and was recently highlighted in Science magazine.  

SyntheSeek: Accelerating materials discovery with AI-generated synthesis methods

The backbone of the Australian effort was their innovative agentic workflow SyntheSeek – an AI-driven tool that helps researchers design methods for making new inorganic materials.

“The prototype we are building,” explained Dr. Xie, “not only automates the tedious literature search for synthesis methods, but also intelligently proposes new material pathways using a structured schema built on analysis of over 100 research publications.”

By simply inputting a target material, the system can generate a detailed synthesis plan tailored to the user’s available equipment, and the desired material properties.

Their hack

1. The team created a structured framework to describe each step of the synthesis processes, drawing key terms from more than 100 scientific papers analysed using a large language model (LLMs).

2. Then they created an automated (LLM powered) pipeline to convert information from unstructured research papers into a clear, reproducible format.

3. The team developed a command-line interface (CML) that allows users to explore multiple synthesis methods, select one, and then deep dive into specific steps with detailed requirements.
   

Team member Alexander Chen describing their LLM workflow to produce a structured and reprodible schema to analyse the methodology in research papers.

Watch their project submission and introduction to SyntheSeek.

Expanding on the Synthesis Explorer from the Materials Project, an open-access initiative managed by Lawrence Berkeley National Laboratory,  SyntheSeek introduces new features developed during the hackathon – including the custom schema, the PDF-to-structured-data conversion pipeline, and the agentic command-line workflow – advancing how researchers capture and share synthesis knowledge.

Dr. Xie captured the team’s approach with a memorable analogy: “We build the large language model as the brain, the agents as the nervous system, and our custom software as the arms. Together, they accelerate discovery by connecting intelligence to action. This integration,” he says, “is at the heart of making automated materials discovery a reality.”

Team spirit & interdisciplinary excellence

The UNSW team, led by Dr. Xie, benefitted from a blend of expertise that proved essential. “We had participants from computer science, chemistry, and material science, so each step, from coding to domain knowledge, was covered,” noted Dr. Xie. The collaborative spirit wasn’t limited to the Australian team: “Researchers and collaborators from different fields all shared prompts, models, datasets, resources … all to solve the specific material science challenges.”

Despite Sydney’s notorious spring rain dampening attendance, with only 10 of 20 registrants braving the weather for the on-site event, the team’s energy and drive were undiminished. Days rolled into late-night work sessions, sustained by coffee and camaraderie.

Opening up participation next year

Though the Australian contingent was one of the smallest in the hackathon, their achievements were mighty. With plans to open participation to all ACAP researchers next year, Dr. Xie and his colleagues are setting their sights even higher. “The hackathon really brings everyone together in a unique way. Without it, we couldn’t have achieved such collaborative work so quickly,” Dr. Xie said. “We hope our work, and the friendships forged here, will lead to new breakthroughs for Australian and global science.”

Watch their project submission and introduction to SyntheSeek.

See all of the Hackathon’s project submissions.