In the development of advanced nanoporous materials, one clear and unavoidable challenge in hand is the sheer size (in principle, infinite) of the materials space to be explored. While high-throughput screening techniques allow us to narrow down the enormous-scale database of nanoporous materials, there are still practical limitations stemming from a costly molecular simulation in estimating a material's performance and the necessity of a sophisticated descriptor identifying materials. With an attempt to transition away from the screening-based approaches, this paper presents a computational approach combining the Monte Carlo tree search and recurrent neural networks for the tailor-made design of metal-organic frameworks toward the desired target applications. In the demonstration cases for methane-storage and carbon-capture applications, our approach showed significant efficiency in designing promising and novel metal-organic frameworks. We expect that this approach would easily be extended to other applications by simply adjusting the reward function according to the target performance property.
Keywords: Monte Carlo tree search; carbon capture; metal−organic framework; methane storage; recurrent neural network.