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Application of variational policy gradient to atomic-scale materials synthesis

Atomic-scale materials synthesis via layer deposition techniques present a unique opportunity to control material structures and yield systems that display unique functional properties that cannot be stabilized using traditional bulk synthetic routes. However, the deposition process itself presents a large, multidimensional space that is traditionally optimized via intuition and trial and error, slowing down progress. Here, we present an application of deep reinforcement learning to a simulated materials synthesis problem, utilizing the Stein variational policy gradient (SVPG) approach to train multiple agents to optimize a stochastic policy to yield desired functional properties. Our contributions are (1) A fully open source simulation environment for layered materials synthesis problems, utilizing a kinetic Monte-Carlo engine and implemented in the OpenAI Gym framework, (2) Extension of the Stein variational policy gradient approach to deal with both image and tabular input, and (3) Developing a parallel (synchronous) implementation of SVPG using Horovod, distributing multiple agents across GPUs and individual simulation environments on CPUs. We demonstrate the utility of this approach in optimizing for a material surface characteristic, surface roughness, and explore the strategies used by the agents as compared with a traditional actor-critic (A2C) baseline. Further, we find that SVPG stabilizes the training process over traditional A2C. Such trained agents can be useful to a variety of atomic-scale deposition techniques, including pulsed laser deposition and molecular beam epitaxy, if the implementation challenges are addressed.