Dataset Information

Generative Adversarial Networks for Crystal Structure Prediction.

ABSTRACT: The constant demand for novel functional materials calls for efficient strategies to accelerate the materials discovery, and crystal structure prediction is one of the most fundamental tasks along that direction. In addressing this challenge, generative models can offer new opportunities since they allow for the continuous navigation of chemical space via latent spaces. In this work, we employ a crystal representation that is inversion-free based on unit cell and fractional atomic coordinates and build a generative adversarial network for crystal structures. The proposed model is applied to generate the Mg-Mn-O ternary materials with the theoretical evaluation of their photoanode properties for high-throughput virtual screening (HTVS). The proposed generative HTVS framework predicts 23 new crystal structures with reasonable calculated stability and band gap. These findings suggest that the generative model can be an effective way to explore hidden portions of the chemical space, an area that is usually unreachable when conventional substitution-based discovery is employed.

SUBMITTER: Kim S

PROVIDER: S-EPMC7453563 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature

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Generative Adversarial Networks for Crystal Structure Prediction.

Kim Sungwon S Noh Juhwan J Gu Geun Ho GH Aspuru-Guzik Alan A Jung Yousung Y

ACS central science 20200710 8

The constant demand for novel functional materials calls for efficient strategies to accelerate the materials discovery, and crystal structure prediction is one of the most fundamental tasks along that direction. In addressing this challenge, generative models can offer new opportunities since they allow for the continuous navigation of chemical space via latent spaces. In this work, we employ a crystal representation that is inversion-free based on unit cell and fractional atomic coordinates an ...[more]

PMID: 32875082

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Project description:PurposeComplementary information obtained from multiple contrasts of tissue facilitates physicians assessing, diagnosing and planning treatment of a variety of diseases. However, acquiring multiple contrasts magnetic resonance images (MRI) for every patient using multiple pulse sequences is time-consuming and expensive, where, medical image synthesis has been demonstrated as an effective alternative. The purpose of this study is to develop a unified framework for multimodal MR image synthesis.MethodsA unified generative adversarial network consisting of only a single generator and a single discriminator was developed to learn the mappings among images of four different modalities. The generator took an image and its modality label as inputs and learned to synthesize the image in the target modality, while the discriminator was trained to distinguish between real and synthesized images and classify them to their corresponding modalities. The network was trained and tested using multimodal brain MRI consisting of four different contrasts which are T1-weighted (T1), T1-weighted and contrast-enhanced (T1c), T2-weighted (T2), and fluid-attenuated inversion recovery (Flair). Quantitative assessments of our proposed method were made through computing normalized mean absolute error (NMAE), peak signal-to-noise ratio (PSNR), structural similarity index measurement (SSIM), visual information fidelity (VIF), and naturalness image quality evaluator (NIQE).ResultsThe proposed model was trained and tested on a cohort of 274 glioma patients with well-aligned multi-types of MRI scans. After the model was trained, tests were conducted by using each of T1, T1c, T2, Flair as a single input modality to generate its respective rest modalities. Our proposed method shows high accuracy and robustness for image synthesis with arbitrary MRI modality that is available in the database as input. For example, with T1 as input modality, the NMAEs for the generated T1c, T2, Flair respectively are 0.034 ± 0.005, 0.041 ± 0.006, and 0.041 ± 0.006, the PSNRs respectively are 32.353 ± 2.525 dB, 30.016 ± 2.577 dB, and 29.091 ± 2.795 dB, the SSIMs are 0.974 ± 0.059, 0.969 ± 0.059, and 0.959 ± 0.059, the VIF are 0.750 ± 0.087, 0.706 ± 0.097, and 0.654 ± 0.062, and NIQE are 1.396 ± 0.401, 1.511 ± 0.460, and 1.259 ± 0.358, respectively.ConclusionsWe proposed a novel multimodal MR image synthesis method based on a unified generative adversarial network. The network takes an image and its modality label as inputs and synthesizes multimodal images in a single forward pass. The results demonstrate that the proposed method is able to accurately synthesize multimodal MR images from a single MR image.

Dataset Information

Generative Adversarial Networks for Crystal Structure Prediction.

Publications

Generative Adversarial Networks for Crystal Structure Prediction.

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