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Workshop: AI for Science: from Theory to Practice

ChemGymRL: An Interactive Framework for Reinforcement Learning for Digital Chemistry

Chris Beeler · Sriram Ganapathi · Colin Bellinger · Mark Crowley · Isaac Tamblyn


This paper provides a simulated laboratory for making use of Reinforcement Learning (RL) for chemical discovery. Since RL is fairly data intensive, training agents `on-the-fly' by taking actions in the real world is infeasible and possibly dangerous. Moreover, chemical processing and discovery involves challenges which are not commonly found in RL benchmarks and therefore offer a rich space to work in. We introduce a set of highly customizable and open-source RL environments, \textbf{ChemGymRL}, implementing the standard Gymnasium API. ChemGymRL supports a series of interconnected virtual chemical \emph{benches} where RL agents can operate and train. The paper introduces and details each of these benches using well-known chemical reactions as illustrative examples, and trains a set of standard RL algorithms in each of these benches. Finally, discussion and comparison of the performances of several standard RL methods are provided in addition to a list of directions for future work as a vision for the further development and usage of ChemGymRL.

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