Bayesian Optimization Hackathon for Chemistry and Materials

The Acceleration Consortium and Merck KGaA hosted a 2-day virtual hackathon on March 27- 28, 2024, bringing together scientists to explore, collaborate, and innovate in the field of Bayesian optimization for the physical sciences. Participants were encouraged to select or develop Bayesian optimization algorithms, apply them to benchmarking tasks, design new benchmarks, create instructional tutorials, and describe real-world applications. With over 100 participants across 69 academic, industry, and government organizations located in 59 cities, 19 countries, and 4 continents, this was a global event. The outputs from this event, including developed algorithms, benchmarks, and tutorials, will serve as valuable resources for the research community, in addition to the new skills learned and connections formed. Released projects and general information are available at https://ac-bo-hackathon.github.io/ and other locations linked from individual project pages. This event demonstrates the potential of community-driven research efforts to accelerate advances in Bayesian optimization in chemistry and materials science.