Two-dimensional (2D) crystals are attracting growing interest in various research fields such as engineering, physics, chemistry, pharmacy and biology owing to their low dimensionality and dramatic change of properties compared to the bulk counterparts. Among the various techniques used to manufacture 2D crystals, mechanical exfoliation has been essential to practical applications and fundamental research. However, mechanically exfoliated crystals on substrates contain relatively thick flakes that must be found and removed manually, limiting high-throughput manufacturing of atomic 2D crystals and van der Waals heterostructures. Here we present a deep learning-based method to segment and identify the thickness of atomic layer flakes from optical microscopy images. Through carefully designing a neural network based on U-Net, we found that our neural network based on U-net trained only with the data based on 24 images successfully distinguish monolayer and bilayer MoS2 with a success rate of 70%, which is a practical value in the first screening process for choosing monolayer and bilayer flakes of MoS2 of all flakes on substrates without human eye. The remarkable results highlight the possibility that a large fraction of manual laboratory work can be replaced by AI-based systems, boosting productivity.

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This paper proposes a novel molecular simulation method, called tree search molecular dynamics (TS-MD), to accelerate the sampling of conformational transition pathways, which require considerable computation. In TS-MD, a tree search algorithm, called upper confidence bounds for trees, which is a type of reinforcement learning algorithm, is applied to sample the transition pathway. By learning from the results of the previous simulations, TS-MD efficiently searches conformational space and avoids being trapped in local stable structures. TS-MD exhibits better performance than parallel cascade selection molecular dynamics, which is one of the state-of-the-art methods, for the folding of miniproteins, Chignolin and Trp-cage, in explicit water.

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