Steven G. Johnson

Xuancheng Shao, Steven G. Johnson

We present algorithms for the type-IV discrete cosine transform (DCT-IV) and discrete sine transform (DST-IV), as well as for the modified discrete cosine transform (MDCT) and its inverse, that achieve a lower count of real multiplications and additions than previously published algorithms, without sacrificing numerical accuracy. Asymptotically, the operation count is reduced from ~2NlogN to ~(17/9)NlogN for a power-of-two transform size N, and the exact count is strictly lowered for all N > 4. These results are derived by considering the DCT to be a special case of a DFT of length 8N, with certain symmetries, and then pruning redundant operations from a recent improved fast Fourier transform algorithm (based on a recursive rescaling of the conjugate-pair split radix algorithm). The improved algorithms for DST-IV and MDCT follow immediately from the improved count for the DCT-IV.

Elena Casiraghi, Rachel Wong, Margaret Hall et al.

Healthcare datasets obtained from Electronic Health Records have proven to be extremely useful to assess associations between patients' predictors and outcomes of interest. However, these datasets often suffer from missing values in a high proportion of cases and the simple removal of these cases may introduce severe bias. For these reasons, several multiple imputation algorithms have been proposed to attempt to recover the missing information. Each algorithm presents strengths and weaknesses, and there is currently no consensus on which multiple imputation algorithms works best in a given scenario. Furthermore, the selection of each algorithm parameters and data-related modelling choices are also both crucial and challenging. In this paper, we propose a novel framework to numerically evaluate strategies for handling missing data in the context of statistical analysis, with a particular focus on multiple imputation techniques. We demonstrate the feasibility of our approach on a large cohort of type-2 diabetes patients provided by the National COVID Cohort Collaborative (N3C) Enclave, where we explored the influence of various patient characteristics on outcomes related to COVID-19. Our analysis included classic multiple imputation techniques as well as simple complete-case Inverse Probability Weighted models. The experiments presented here show that our approach could effectively highlight the most valid and performant missing-data handling strategy for our case study. Moreover, our methodology allowed us to gain an understanding of the behavior of the different models and of how it changed as we modified their parameters. Our method is general and can be applied to different research fields and on datasets containing heterogeneous types.

Chris Munley, Wenchao Ma, Johannes E. Fröch et al.

Meta-optics have rapidly become a major research field within the optics and photonics community, strongly driven by the seemingly limitless opportunities made possible by controlling optical wavefronts through interaction with arrays of sub-wavelength scatterers. As more and more modalities are explored, the design strategies to achieve desired functionalities become increasingly demanding, necessitating more advanced design techniques. Herein, the inverse-design approach is utilized to create a set of single-layer meta-optics that simultaneously focus light and shape the spectra of focused light without using any filters. Thus, both spatial and spectral properties of the meta-optics are optimized, resulting in spectra that mimic the color matching functions of the CIE 1931 XYZ color space, which links the distributions of wavelengths in light and the color perception of a human eye. Experimental demonstrations of these meta-optics show qualitative agreement with the theoretical predictions and help elucidate the focusing mechanism of these devices.

Felipe Hernández, Adi Pick, Steven G. Johnson

We present an algorithm to compute the Jordan chain of a nearly defective matrix with a $2\times2$ Jordan block. The algorithm is based on an inverse-iteration procedure and only needs information about the invariant subspace corresponding to the Jordan chain, making it suitable for use with large matrices arising in applications, in contrast with existing algorithms which rely on an SVD. The algorithm produces the eigenvector and Jordan vector with $O(\varepsilon)$ error, with $\varepsilon$ being the distance of the given matrix to an exactly defective matrix. As an example, we demonstrate the use of this algorithm in a problem arising from electromagnetism, in which the matrix has size $212^2\times 212^2$. An extension of this algorithm is also presented which can achieve higher order convergence [$O(\varepsilon^2)$] when the matrix derivative is known.

Lu Lu, Raphael Pestourie, Steven G. Johnson et al.

Deep neural operators can learn operators mapping between infinite-dimensional function spaces via deep neural networks and have become an emerging paradigm of scientific machine learning. However, training neural operators usually requires a large amount of high-fidelity data, which is often difficult to obtain in real engineering problems. Here, we address this challenge by using multifidelity learning, i.e., learning from multifidelity datasets. We develop a multifidelity neural operator based on a deep operator network (DeepONet). A multifidelity DeepONet includes two standard DeepONets coupled by residual learning and input augmentation. Multifidelity DeepONet significantly reduces the required amount of high-fidelity data and achieves one order of magnitude smaller error when using the same amount of high-fidelity data. We apply a multifidelity DeepONet to learn the phonon Boltzmann transport equation (BTE), a framework to compute nanoscale heat transport. By combining a trained multifidelity DeepONet with genetic algorithm or topology optimization, we demonstrate a fast solver for the inverse design of BTE problems.

Giuseppe Romano, Rodrigo Arrieta, Steven G. Johnson

A key challenge in topology optimization (TopOpt) is that manufacturable structures, being inherently binary, are non-differentiable, creating a fundamental tension with gradient-based optimization. The subpixel-smoothed projection (SSP) method addresses this issue by smoothing sharp interfaces at the subpixel level through a first-order expansion of the filtered field. However, SSP does not guarantee differentiability under topology changes, such as the merging of two interfaces, and therefore violates the convergence guarantees of many popular gradient-based optimization algorithms. We overcome this limitation by regularizing SSP with the Hessian of the filtered field, resulting in a twice-differentiable projected density during such transitions, while still guaranteeing an almost-everywhere binary structure. We demonstrate the effectiveness of our second-order SSP (SSP2) methodology on both thermal and photonic problems, showing that SSP2 has faster convergence than SSP for connectivity-dominant cases -- where frequent topology changes occur -- while exhibiting comparable performance otherwise. Beyond improving convergence guarantees for CCSA optimizers, SSP2 enables the use of a broader class of optimization algorithms with stronger theoretical guarantees, such as interior-point methods. Since SSP2 adds minimal complexity relative to SSP or traditional projection schemes, it can be used as a drop-in replacement in existing TopOpt codes.

Paige Bright, Alan Edelman, Steven G. Johnson

This course, intended for undergraduates familiar with elementary calculus and linear algebra, introduces the extension of differential calculus to functions on more general vector spaces, such as functions that take as input a matrix and return a matrix inverse or factorization, derivatives of ODE solutions, and even stochastic derivatives of random functions. It emphasizes practical computational applications, such as large-scale optimization and machine learning, where derivatives must be re-imagined in order to be propagated through complicated calculations. The class also discusses efficiency concerns leading to "adjoint" or "reverse-mode" differentiation (a.k.a. "backpropagation"), and gives a gentle introduction to modern automatic differentiation (AD) techniques.

Raphaël Pestourie, Youssef Mroueh, Chris Rackauckas et al.

Many physics and engineering applications demand Partial Differential Equations (PDE) property evaluations that are traditionally computed with resource-intensive high-fidelity numerical solvers. Data-driven surrogate models provide an efficient alternative but come with a significant cost of training. Emerging applications would benefit from surrogates with an improved accuracy-cost tradeoff, while studied at scale. Here we present a "physics-enhanced deep-surrogate" ("PEDS") approach towards developing fast surrogate models for complex physical systems, which is described by PDEs. Specifically, a combination of a low-fidelity, explainable physics simulator and a neural network generator is proposed, which is trained end-to-end to globally match the output of an expensive high-fidelity numerical solver. Experiments on three exemplar testcases, diffusion, reaction-diffusion, and electromagnetic scattering models, show that a PEDS surrogate can be up to 3$\times$ more accurate than an ensemble of feedforward neural networks with limited data ($\approx 10^3$ training points), and reduces the training data need by at least a factor of 100 to achieve a target error of 5%. Experiments reveal that PEDS provides a general, data-driven strategy to bridge the gap between a vast array of simplified physical models with corresponding brute-force numerical solvers modeling complex systems, offering accuracy, speed, data efficiency, as well as physical insights into the process.

Lu Lu, Raphael Pestourie, Wenjie Yao et al.

Inverse design arises in a variety of areas in engineering such as acoustic, mechanics, thermal/electronic transport, electromagnetism, and optics. Topology optimization is a major form of inverse design, where we optimize a designed geometry to achieve targeted properties and the geometry is parameterized by a density function. This optimization is challenging, because it has a very high dimensionality and is usually constrained by partial differential equations (PDEs) and additional inequalities. Here, we propose a new deep learning method -- physics-informed neural networks with hard constraints (hPINNs) -- for solving topology optimization. hPINN leverages the recent development of PINNs for solving PDEs, and thus does not rely on any numerical PDE solver. However, all the constraints in PINNs are soft constraints, and hence we impose hard constraints by using the penalty method and the augmented Lagrangian method. We demonstrate the effectiveness of hPINN for a holography problem in optics and a fluid problem of Stokes flow. We achieve the same objective as conventional PDE-constrained optimization methods based on adjoint methods and numerical PDE solvers, but find that the design obtained from hPINN is often simpler and smoother for problems whose solution is not unique. Moreover, the implementation of inverse design with hPINN can be easier than that of conventional methods.

Raphaël Pestourie, Youssef Mroueh, Thanh V. Nguyen et al.

Surrogate models for partial-differential equations are widely used in the design of meta-materials to rapidly evaluate the behavior of composable components. However, the training cost of accurate surrogates by machine learning can rapidly increase with the number of variables. For photonic-device models, we find that this training becomes especially challenging as design regions grow larger than the optical wavelength. We present an active learning algorithm that reduces the number of training points by more than an order of magnitude for a neural-network surrogate model of optical-surface components compared to random samples. Results show that the surrogate evaluation is over two orders of magnitude faster than a direct solve, and we demonstrate how this can be exploited to accelerate large-scale engineering optimization.