Dataset Information

Scaling deep learning for materials discovery.

ABSTRACT: Novel functional materials enable fundamental breakthroughs across technological applications from clean energy to information processing^1-11. From microchips to batteries and photovoltaics, discovery of inorganic crystals has been bottlenecked by expensive trial-and-error approaches. Concurrently, deep-learning models for language, vision and biology have showcased emergent predictive capabilities with increasing data and computation^12-14. Here we show that graph networks trained at scale can reach unprecedented levels of generalization, improving the efficiency of materials discovery by an order of magnitude. Building on 48,000 stable crystals identified in continuing studies^15-17, improved efficiency enables the discovery of 2.2 million structures below the current convex hull, many of which escaped previous human chemical intuition. Our work represents an order-of-magnitude expansion in stable materials known to humanity. Stable discoveries that are on the final convex hull will be made available to screen for technological applications, as we demonstrate for layered materials and solid-electrolyte candidates. Of the stable structures, 736 have already been independently experimentally realized. The scale and diversity of hundreds of millions of first-principles calculations also unlock modelling capabilities for downstream applications, leading in particular to highly accurate and robust learned interatomic potentials that can be used in condensed-phase molecular-dynamics simulations and high-fidelity zero-shot prediction of ionic conductivity.

SUBMITTER: Merchant A

PROVIDER: S-EPMC10700131 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature

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Scaling deep learning for materials discovery.

Merchant Amil A Batzner Simon S Schoenholz Samuel S SS Aykol Muratahan M Cheon Gowoon G Cubuk Ekin Dogus ED

Nature 20231129 7990

Novel functional materials enable fundamental breakthroughs across technological applications from clean energy to information processing<sup>1-11</sup>. From microchips to batteries and photovoltaics, discovery of inorganic crystals has been bottlenecked by expensive trial-and-error approaches. Concurrently, deep-learning models for language, vision and biology have showcased emergent predictive capabilities with increasing data and computation<sup>12-14</sup>. Here we show that graph networks ...[more]

PMID: 38030720

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Project description:BackgroundDeep learning using convolutional neural networks (CNN) has achieved significant results in various fields that use images. Deep learning can automatically extract features from data, and CNN extracts image features by convolution processing. We assumed that increasing the image size using interpolation methods would result in an effective feature extraction. To investigate how interpolation methods change as the number of data increases, we examined and compared the effectiveness of data augmentation by inversion or rotation with image augmentation by interpolation when the image data for training were small. Further, we clarified whether image augmentation by interpolation was useful for CNN training. To examine the usefulness of interpolation methods in medical images, we used a Gender01 data set, which is a sex classification data set, on chest radiographs. For comparison of image enlargement using an interpolation method with data augmentation by inversion and rotation, we examined the results of two- and four-fold enlargement using a Bilinear method.ResultsThe average classification accuracy improved by expanding the image size using the interpolation method. The biggest improvement was noted when the number of training data was 100, and the average classification accuracy of the training model with the original data was 0.563. However, upon increasing the image size by four times using the interpolation method, the average classification accuracy significantly improved to 0.715. Compared with the data augmentation by inversion and rotation, the model trained using the Bilinear method showed an improvement in the average classification accuracy by 0.095 with 100 training data and 0.015 with 50,000 training data. Comparisons of the average classification accuracy of the chest X-ray images showed a stable and high-average classification accuracy using the interpolation method.ConclusionTraining the CNN by increasing the image size using the interpolation method is a useful method. In the future, we aim to conduct additional verifications using various medical images to further clarify the reason why image size is important.

Dataset Information

Scaling deep learning for materials discovery.

Publications

Scaling deep learning for materials discovery.

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