Nature-inspired material design is driven by superior properties found in natural architected materials and enabled by recent developments in additive manufacturing and machine learning. Existing approaches to push design beyond biomimicry typically use supervised deep learning algorithms to predict and optimize properties based on experimental or simulation data. However, these methods constrain generated material designs to abstracted labels and to “black box” outputs that are only indirectly manipulable. Here we report an alternative approach using an unsupervised generative adversarial network (GAN) model. Training the model on unlabeled data constructs a latent space free of human intervention, which can then be explored through seeding, image encoding, and vector arithmetic to control specific parameters of de novo generated material designs and to push them beyond training data distributions for broad applicability. We illustrate this end-to-end with new materials inspired by leaf microstructures, showing how biological 2D structures can be used to develop novel architected materials in 2 and 3 dimensions. We further utilize a genetic algorithm to optimize generated microstructures for mechanical properties, operating directly on the latent space. This approach allows for transfer of information across manifestations using the latent space as mediator, opening new avenues for exploration of nature-inspired materials.

Engineered materials are ubiquitous throughout society and are critical to the development of modern technology, yet many current material systems are inexorably tied to widespread deterioration of ecological processes. Next-generation material systems can address goals of environmental sustainability by providing alternatives to fossil fuel-based materials and by reducing destructive extraction processes, energy costs, and accumulation of solid waste. However, development of sustainable materials faces several key challenges including investigation, processing, and architecting of new feedstocks that are often relatively mechanically weak, complex, and difficult to characterize or standardize. In this review paper, we outline a framework for examining sustainability in material systems and discuss how recent developments in modeling, machine learning, and other computational tools can aid the discovery of novel sustainable materials. We consider these through the lens of materiomics, an approach that considers material systems holistically by incorporating perspectives of all relevant scales, beginning with first-principles approaches and extending through the macroscale to consider sustainable material design from the bottom-up. We follow with an examination of how computational methods are currently applied to select examples of sustainable material development, with particular emphasis on bioinspired and biobased materials, and conclude with perspectives on opportunities and open challenges.