Artificial intelligence (AI) is rapidly emerging as a enabling tool for solving complex materials design problems. This paper aims to review recent advances in AI‐driven materials‐by‐design and their applications to energetic materials (EM). Trained with data from numerical simulations and/or physical experiments, AI models can assimilate trends and patterns within the design parameter space, identify optimal material designs (micro‐morphologies, combinations of materials in composites, etc.), and point to designs with superior/targeted property and performance metrics. We review approaches focusing on such capabilities with respect to the three main stages of materials‐by‐design, namely representation learning of microstructure morphology (i. e., shape descriptors), structure‐property‐performance (S−P−P) linkage estimation, and optimization/design exploration. We leave out “process” as much work remains to be done to establish the connectivity between process and structure. We provide a perspective view of these methods in terms of their potential, practicality, and efficacy towards the realization of materials‐by‐design. Specifically, methods in the literature are evaluated in terms of their capacity to learn from a small/limited number of data, computational complexity, generalizability/scalability to other material species and operating conditions, interpretability of the model predictions, and the burden of supervision/data annotation. Finally, we suggest a few promising future research directions for EM materials‐by‐design, such as meta‐learning, active learning, Bayesian learning, and semi‐/weakly‐supervised learning, to bridge the gap between machine learning research and EM research.
The brick-and-mortar structure inspired by nature, such as in nacre, is considered one of the most optimal designs for structural composites. Given the large number of design possibilities, extensive computational work is required to guide their manufacturing. Here, we propose a computational framework that combines statistical analysis and machine learning with finite element analysis to establish structure–property design strategies for brick-and-mortar composites. Approximately 20,000 models with different geometrical designs were categorized into good and bad based on their failure modes, with statistical analysis of the results used to find the importance of each feature. Aspect ratio of the bricks and horizontal mortar thickness were identified as the main influencing features. A decision tree machine learning model was then established to draw the boundaries of good design space. This approach might be used for the design of brick-and-mortar composites with improved mechanical properties.
more » « less- Award ID(s):
- 1727960
- PAR ID:
- 10154282
- Publisher / Repository:
- Nature Publishing Group
- Date Published:
- Journal Name:
- Communications Materials
- Volume:
- 1
- Issue:
- 1
- ISSN:
- 2662-4443
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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