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\begin{document}

\title{Bayesian Optimization Hackathon for Chemistry and Materials}

% \input{latex/authors}




\begin{abstract}
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 60 academic, industry, and government organizations located in 38 cities, 14 countries, and 4 continents, this was a global event. % https://chatgpt.com/share/f6cd733f-1126-4151-86c5-d4b59d158dc3
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 \url{https://ac-bo-hackathon.github.io/} and other locations linked from individual project pages. This event demonstrated the potential of community-driven research efforts to accelerate advances in Bayesian optimization in chemistry and materials science.
\end{abstract}

\maketitle


% ToDo: 
% emphasize tooling/constrained prompting/guidance 

\section{Introduction}

Bayesian optimization (BO) has emerged as a powerful tool in optimizing complex and expensive-to-evaluate functions, often outperforming traditional search methods in a variety of scientific domains such as optimizing composition and processing parameters to maximize alloy yield strength or identifying synthesis pathways that maximize efficacy of HIV drugs (\cref{fig:intro-bo}). Hackathons help people to connect, gain skills, and flesh out new ideas. In the words of Michelle Duke, the "Hackathon Queen":

\begin{quote}
A hackathon is a short competition where people work together in teams to solve problems and challenges by coming up with solutions and ideas.
\end{quote}

\begin{figure}
    \centering
    \includegraphics[width=1\linewidth]{latex/figures/intro-bo.png}
    \caption{Optimization traces for traditional design of experiment (DoE) methods compared with Bayesian optimization (BO), typically outperforms. BO uses a smart model to predict where to look next in an experiment to find the best results with few experiments.}
    \label{fig:intro-bo}
\end{figure}


The goal of the AC BO Hackathon was to leverage the expertise of a diverse, global community to advance the development and application of BO techniques for solving critical challenges in the physical sciences. The hackathon also aimed to foster collaboration and knowledge sharing among participants from different backgrounds, including academia, national laboratories, government agencies, and private industry. The event attracted 120 active participants from 44 teams, representing 41 academic institutions, 12 national labs, and 9 companies. Likewise, the participants were located in 38 cities, 14 countries, and 4 continents (\cref{fig:map}). A full list of projects, including links to the corresponding GitHub repositories, submission video, and social media post are provided in \cref{tab:projects}.

\begin{figure}[h!]
    \centering
    % \captionsetup{justification=centering}
    \includegraphics[width=1\linewidth]{latex/figures/world_map.png}
    \caption{Demographic distributions of the participating teams and their affiliations. \label{fig:map}}
\end{figure}

\begin{table*}[]
\caption{List of projects and project types, with links to corresponding website project pages, repositories, videos, and social media posts.}
\label{tab:projects}
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\# & Project Name & Links \\ \midrule
\href{https://example.com}{\#1} & Project A & 
\href{https://github.com/example}{\faGithub} \,
\href{https://youtube.com}{\faVideo} \,
\href{https://twitter.com}{\faTwitter} \tabularnewline
\href{https://example.com}{\#2} & Project B & 
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\href{https://youtube.com}{\faVideo} \,
\href{https://linkedin.com}{\faLinkedin} \tabularnewline
\href{https://example.com}{\#3} & Project C & 
\href{https://github.com/example}{\faGithub} \,
\href{https://youtube.com}{\faVideo} \,
\href{https://twitter.com}{\faTwitter} \tabularnewline
\bottomrule
\end{tabularx}
\end{table*}


Participants were provided with various resources to prepare for the hackathon – this included GitHub classroom assignments with automated feedback, application- and theory-focused videos and tutorials, Python refresher materials, and a list of tools to consider using during the hackathon (\cref{fig:preparation}).

\begin{figure}
    \centering
    \includegraphics[width=1\linewidth]{latex/figures/preparation.png}
    \caption{A snapshot of \href{https://ac-bo-hackathon.github.io/resources/}{resources listed on the hackathon webpage} such as hackathon orientation, intro to BO, and Python refreshers.}
    \label{fig:preparation}
\end{figure}

One of the unique aspects of this event is that it was hosted in Gather Town, a sort of union between traditional video conferencing software and retro arcade-style avatars and virtual spaces (\cref{fig:gathertown}). Participants create a custom avatar and maneuver in a two-dimensional space. The videos and audio of other participants appear and become audible when nearby, and fade out when far away, simulating an in-person experience. At the beginning of the hackathon, all participants gathered to listen to keynotes in realtime, which were broadcasted via YouTube live and embedded into the Gather Town space. The videos were then \href{https://ac-bo-hackathon.github.io/videos-slides/}{made available on the hackathon website}. After 2 months, the videos collectively had approximately 1600 views. After the keynotes, teams were assigned tables in breakout rooms, each with a whiteboard. Individual tables were assigned as "private spaces" which isolated the shared audio and video within each space. This had a number of advantages for collaboration within and across teams.

\begin{figure}
    \centering
    \includegraphics[width=1\linewidth]{latex/figures/gathertown.png}
    \caption{Gather town \href{https://ac-bo-hackathon.github.io/videos-slides/}{keynote} room (left), custom avatars (top-right), and an example of a breakout room for teams (bottom-right). Keynotes were broadcasted in realtime to participants via an embedded YouTube livestream. Use of Gather Town leveled the playing field for teams who were in physically separate locations and made it easier for facilitators and other teams to have more natural "check-ins" with other projects.}
    \label{fig:gathertown}
\end{figure}


The hackathon concluded with a project showcase accompanied by crowdsourced judging within a "poster room" (\cref{fig:poster}).



% Preparation for the hackathon - 111 GitHub Classroom assignments accepted

% The hackathon was designed with tips, trick, and resources from various sources, such as https://github.com/github/hackathons.


% Hosts: Acceleration Consortium, Merck KGaA



\begin{table*}[]
\caption{Project Topics for the Hackathon. See \href{https://ac-bo-hackathon.github.io/submission/}{the submission page} for more details.}
\label{tab:project_topics}
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\begin{tabularx}{\textwidth}{>{\centering\arraybackslash}p{0.5cm} p{4.5cm} X}
\toprule
 & \textbf{Topic} & \textbf{Description} \\ \midrule

1 & \textbf{Apply Algorithms} & Choose a package or algorithm and apply it to one of \href{https://huggingface.co/collections/AccelerationConsortium/optimization-benchmarks-66a44daf10de1a0335f28826}{the benchmark tasks prepackaged for the hackathon}. \\

2 & \textbf{Develop Benchmarks} & Develop a new benchmark and add it to the suite of benchmarks from above. \\

3 & \textbf{Create Tutorials} & Create "gentle introduction" tutorials for \href{https://ac-microcourses.readthedocs.io/en/latest/courses/data-science/overview.html}{advanced optimization topics}. \\

4 & \textbf{Propose Tasks} & Propose materials tasks that \textit{can} and \textit{should} be tackled with BO \\

5 & \textbf{General} & Other projects that are related to Bayesian optimization for the physical sciences \\

\bottomrule
\end{tabularx}
\end{table*}












\section*{Acknowledgements}

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\end{document}