Updated: Nov 9, 2020
Abstract: Atoms are the building blocks of matter that make up the world. To create new materials to meet some of civilization’s greatest needs, it is crucial to develop a technology to design materials on the atomic and molecular scales. However, there is currently no computational approach capable of designing materials atom-by-atom. In this study, we consider the possibility of direct manipulation of individual atoms to design materials at the nanoscale using a proposed method coined “Nano-Topology Optimization”. Here, we apply the proposed method to design nanostructured materials to maximize elastic properties. Results show that the performance of our optimized designs not only surpasses that of the gyroid and other triply periodic minimal surface structures, but also exceeds the theoretical maximum (Hashin–Shtrikman upper bound). The significance of the proposed method lies in a platform that allows computers to design novel materials atom-by-atom without the need of a predetermined design.
Full paper: C-T Chen, DC Chrzan, GX Gu, Nano-topology optimization for materials design with atom-by-atom control, Nature Communications, 2020, DOI: 0.1038/s41467-020-17570-1
Updated: Nov 9, 2020
Abstract: In recent years, machine learning (ML) techniques are seen to be promising tools to discover and design novel materials. However, the lack of robust inverse design approaches to identify promising candidate materials without exploring the entire design space causes a fundamental bottleneck. A general‐purpose inverse design approach is presented using generative inverse design networks. This ML‐based inverse design approach uses backpropagation to calculate the analytical gradients of an objective function with respect to design variables. This inverse design approach is capable of overcoming local minima traps by using backpropagation to provide rapid calculations of gradient information and running millions of optimizations with different initial values. Furthermore, an active learning strategy is adopted in the inverse design approach to improve the performance of candidate materials and reduce the amount of training data needed to do so. Compared to passive learning, the active learning strategy is capable of generating better designs and reducing the amount of training data by at least an order‐of‐magnitude in the case study on composite materials. The inverse design approach is compared with conventional gradient‐based topology optimization and gradient‐free genetic algorithms and the pros and cons of each method are discussed when applied to materials discovery and design problems.
Full paper: CT Chen and GX Gu, Generative deep neural networks for inverse materials design using backpropagation and active learning, Advanced Science, 2020, DOI: 10.1002/advs.201902607
Updated: Nov 9, 2020
Abstract: Machine learning (ML) has been perceived as a promising tool for the design and discovery of novel materials for a broad range of applications. In this prospective paper, we summarize recent progress in the applications of ML to composite materials modeling and design. An overview of how different types of ML algorithms can be applied to accelerate composite research is presented. This framework is envisioned to revolutionize approaches to design and optimize composites for the next generation of materials with unprecedented properties.
Full paper: CT Chen and GX Gu, Machine learning for composite materials, MRS Communications, 2019, DOI: 10.1557/mrc.2019.32