Improving Direct Physical Properties Prediction of Heterogeneous Materials from Imaging Data via Convolutional Neural Network and a Morphology-Aware Generative Model (1712.03811v1)

Abstract: Direct prediction of material properties from microstructures through statistical models has shown to be a potential approach to accelerating computational material design with large design spaces. However, statistical modeling of highly nonlinear mappings defined on high-dimensional microstructure spaces is known to be data-demanding. Thus, the added value of such predictive models diminishes in common cases where material samples (in forms of 2D or 3D microstructures) become costly to acquire either experimentally or computationally. To this end, we propose a generative machine learning model that creates an arbitrary amount of artificial material samples with negligible computation cost, when trained on only a limited amount of authentic samples. The key contribution of this work is the introduction of a morphology constraint to the training of the generative model, that enforces the resultant artificial material samples to have the same morphology distribution as the authentic ones. We show empirically that the proposed model creates artificial samples that better match with the authentic ones in material property distributions than those generated from a state-of-the-art Markov Random Field model, and thus is more effective at improving the prediction performance of a predictive structure-property model.

Improving Direct Physical Properties Prediction of Heterogeneous Materials from Imaging Data via Convolutional Neural Network and a Morphology-Aware Generative Model

The paper presented in this paper addresses a crucial problem in the field of computational material science—predicting the physical properties of heterogeneous materials directly from their microstructures. This is a significant challenge due to the highly nonlinear nature of structure-property mappings in high-dimensional microstructure spaces. The authors propose a novel approach integrating convolutional neural networks (CNNs) with a morphology-aware generative model to enhance prediction accuracy, overcoming the data demands that traditional statistical modeling requires.

The proposed methodology leverages the capacity of CNNs to learn spatial hierarchies of patterns in imaging data. The innovation arises from the introduction of a morphology-aware generative model, which is adept at producing artificial material samples that maintain the same morphological distributions as authentic samples. This approach is designed to mitigate the high cost associated with acquiring new material data, either through experiments or simulations.

A core contribution of this work is the application of a morphology constraint during the training of the generative model. This constraint ensures that generated samples replicate authentic material samples' morphological characteristics, thereby boosting the predictive performance in structure-property models. Empirical data demonstrates that the morphology-aware generative model outperforms traditional methods, such as Markov Random Field models, by producing samples with property distributions closely aligning with those of authentic microstructures.

The neural network architecture employed follows the principles of a variational autoencoder (VAE), where the encoder maps microstructures to a latent space, and the decoder reconstructs microstructures from this space. By using convolutional layers in both the encoder and decoder, the model effectively captures and generates local morphological patterns while minimizing the discrepancy between artificial and authentic samples.

The implications of this research are vast. Practically, it could significantly reduce costs in computational material design by decreasing reliance on expensive data acquisition processes. Theoretically, it reinforces the potential of machine learning tools like VAEs in capturing complex distributions over high-dimensional spaces accurately.

Key results include improved prediction accuracy of the Young’s modulus, diffusion coefficient, and permeability coefficient for sandstone microstructures when trained on artificially generated samples from the proposed model. The results suggest that the morphology-aware generative model holds promise for broader applications across various material systems, especially where experimental data is limited.

Future developments in this field may explore integrating more sophisticated physics-based constraints into the generative model, which could further enhance the physical realism of generated samples. Additionally, expanding this approach to other material types and integrating it into active learning frameworks could unlock new possibilities for AI-driven material discovery.

In summary, this research contributes to computational materials science by introducing an efficient and effective neural network-based technique for predicting material properties from imaging data, significantly aided by rich artificial sample generation that adheres to authentic morphological distributions. The proposed model stands as a testament to the promising intersection of deep learning and material science, paving the way for innovative applications in material design and discovery.