Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models present a way around these issues, but they have previously been limited by the fixed size of their generation area. We present a new microstructure generation methodology leveraging advances in inpainting using denoising diffusion models to overcome this generation area limitation. We show that microstructures generated with the presented methodology are statistically similar to grain structures generated with a kinetic Monte Carlo simulator, SPPARKS.* These authors contributed equally to this work.

This paper introduces Least Volume-a simple yet effective regularization inspired by geometric intuition-that can reduce the necessary number of latent dimensions needed by an autoencoder without requiring any prior knowledge of the intrinsic dimensionality of the dataset. We show that the Lipschitz continuity of the decoder is the key to making it work, provide a proof that PCA is just a linear special case of it, and reveal that it has a similar PCA-like importance ordering effect when applied to nonlinear models. We demonstrate the intuition behind the regularization on some pedagogical toy problems, and its effectiveness on several benchmark problems, including MNIST, CIFAR-10 and CelebA.

Variable-density cellular structures can overcome connectivity and manufacturability issues of topologically-optimized, functionally graded structures, particularly when those structures are represented as discrete density maps. One na\"ive approach to creating variable-density cellular structures is simply replacing the discrete density map with an unselective type of unit cells having corresponding densities. However, doing so breaks the desired mechanical behavior, as equivalent density alone does not guarantee equivalent mechanical properties. Another approach uses homogenization methods to estimate each pre-defined unit cell's effective properties and remaps the unit cells following a scaling law. However, a scaling law merely mitigates the problem by performing an indirect and inaccurate mapping from the material property space to single-type unit cells. In contrast, we propose a deep generative model that resolves this problem by automatically learning an accurate mapping and generating diverse cellular unit cells conditioned on desired properties (i.e., Young's modulus and Poisson's ratio). We demonstrate our method via the use of implicit function-based unit cells and conditional generative adversarial networks. Results show that our method can 1) generate various unit cells that satisfy given material properties with high accuracy (relative error <5%), 2) create functionally graded cellular structures with high-quality interface connectivity (98.7% average overlap area at interfaces), and 3) improve the structural performance over the conventional topology-optimized variable-density structure (84.4% reduction in concentrated stress and extra 7% reduction in displacement).

Global optimization of aerodynamic shapes usually requires a large number of expensive computational fluid dynamics simulations because of the high dimensionality of the design space. One approach to combat this problem is to reduce the design space dimension by obtaining a new representation. This requires a parametric function that compactly and sufficiently describes useful variation in shapes. We propose a deep generative model, B\'ezier-GAN, to parameterize aerodynamic designs by learning from shape variations in an existing database. The resulted new parameterization can accelerate design optimization convergence by improving the representation compactness while maintaining sufficient representation capacity. We use the airfoil design as an example to demonstrate the idea and analyze B\'ezier-GAN's representation capacity and compactness. Results show that B\'ezier-GAN both (1) learns smooth and realistic shape representations for a wide range of airfoils and (2) empirically accelerates optimization convergence by at least two times compared to state-of-the-art parameterization methods.

Bipartite b-matching, where agents on one side of a market are matched to one or more agents or items on the other, is a classical model that is used in myriad application areas such as healthcare, advertising, education, and general resource allocation. Traditionally, the primary goal of such models is to maximize a linear function of the constituent matches (e.g., linear social welfare maximization) subject to some constraints. Recent work has studied a new goal of balancing whole-match diversity and economic efficiency, where the objective is instead a monotone submodular function over the matching. These more general models are largely NP-hard. In this work, we develop a combinatorial algorithm that constructs provably-optimal diverse b-matchings in pseudo-polynomial time. Then, we show how to extend our algorithm to solve new variations of the diverse b-matching problem. We then compare directly, on real-world datasets, against the state-of-the-art, quadratic-programming-based approach to solving diverse b-matching problems and show that our method outperforms it in both speed and (anytime) solution quality.

Many real-world objects are designed by smooth curves, especially in the domain of aerospace and ship, where aerodynamic shapes (e.g., airfoils) and hydrodynamic shapes (e.g., hulls) are designed. To facilitate the design process of those objects, we propose a deep learning based generative model that can synthesize smooth curves. The model maps a low-dimensional latent representation to a sequence of discrete points sampled from a rational B\'ezier curve. We demonstrate the performance of our method in completing both synthetic and real-world generative tasks. Results show that our method can generate diverse and realistic curves, while preserving consistent shape variation in the latent space, which is favorable for latent space design optimization or design space exploration.

Many engineering problems require identifying feasible domains under implicit constraints. One example is finding acceptable car body styling designs based on constraints like aesthetics and functionality. Current active-learning based methods learn feasible domains for bounded input spaces. However, we usually lack prior knowledge about how to set those input variable bounds. Bounds that are too small will fail to cover all feasible domains; while bounds that are too large will waste query budget. To avoid this problem, we introduce Active Expansion Sampling (AES), a method that identifies (possibly disconnected) feasible domains over an unbounded input space. AES progressively expands our knowledge of the input space, and uses successive exploitation and exploration stages to switch between learning the decision boundary and searching for new feasible domains. We show that AES has a misclassification loss guarantee within the explored region, independent of the number of iterations or labeled samples. Thus it can be used for real-time prediction of samples' feasibility within the explored region. We evaluate AES on three test examples and compare AES with two adaptive sampling methods -- the Neighborhood-Voronoi algorithm and the straddle heuristic -- that operate over fixed input variable bounds.

Bipartite matching, where agents on one side of a market are matched to agents or items on the other, is a classical problem in computer science and economics, with widespread application in healthcare, education, advertising, and general resource allocation. A practitioner's goal is typically to maximize a matching market's economic efficiency, possibly subject to some fairness requirements that promote equal access to resources. A natural balancing act exists between fairness and efficiency in matching markets, and has been the subject of much research. In this paper, we study a complementary goal---balancing diversity and efficiency---in a generalization of bipartite matching where agents on one side of the market can be matched to sets of agents on the other. Adapting a classical definition of the diversity of a set, we propose a quadratic programming-based approach to solving a supermodular minimization problem that balances diversity and total weight of the solution. We also provide a scalable greedy algorithm with theoretical performance bounds. We then define the price of diversity, a measure of the efficiency loss due to enforcing diversity, and give a worst-case theoretical bound. Finally, we demonstrate the efficacy of our methods on three real-world datasets, and show that the price of diversity is not bad in practice.