James A. Sethian

Ben Preskill, James A. Sethian

We present a general framework for accurately evaluating finite difference operators in the presence of known discontinuities across an interface. Using these techniques, we develop simple-to-implement, second-order accurate methods for elliptic problems with interfacial discontinuities and for the incompressible Navier-Stokes equations with singular forces. To do this, we first establish an expression relating the derivatives being evaluated, the finite difference stencil, and a compact extrapolation of the jump conditions. By representing the interface with a level set function, we show that this extrapolation can be constructed using dimension- and coordinate-independent normal Taylor expansions with arbitrary order of accuracy. Our method is robust to non-smooth geometry, permits the use of symmetric positive-definite solvers for elliptic equations, and also works in 3D with only a change in finite difference stencil. We rigorously establish the convergence properties of the method and present extensive numerical results. In particular, we show that our method is second-order accurate for the incompressible Navier-Stokes equations with surface tension.

Jeffrey J. Donatelli, Miaoqi Chu, Zixi Hu et al.

Coherent surface scattering imaging (CSSI) is an emerging experimental technique uniquely suited to probing the structure of thin nanostructures. In these experiments, a specimen is placed on a substrate, and a series of X-ray diffraction patterns is collected at grazing incidence angles as the specimen is rotated. However, reconstructing the specimen's 3D structure from the data is challenging due to dynamical scattering effects induced by the experimental geometry and the lack of direct phase measurements. Specifically, the data involves nonuniformly sampled Fourier-transform values of the specimen density, and failure to effectively address this nonuniformity can lead to errors or degraded performance. Here we introduce a mathematical inversion framework that combines iterative-projection-based phasing techniques with new fast nonuniform Fourier inversion methods to efficiently reconstruct isolated 3D structures from their CSSI rotation-series data. We also analyze the theoretical properties of CSSI reconstruction to derive requirements on experimental parameters and characterize solution uniqueness. We validate our approach using CSSI data simulated from a conical Siemens star and a porous medium, demonstrating that high-resolution 3D structures can be reconstructed even in the presence of significant dynamical scattering, from data collected at as few as one or two incident angles. More broadly, the presented nonuniform reconstruction framework provides a foundation for solving challenging generalizations of the phase problem in which measurements involve nonlinear combinations of nonuniformly sampled Fourier values.

Petrus H. Zwart, Tamas Varga, Odeta Qafoku et al.

Scientific imaging often involves long acquisition times to obtain high-quality data, especially when probing complex, heterogeneous systems. However, reducing acquisition time to increase throughput inevitably introduces significant noise into the measurements. We present a machine learning approach that not only denoises low-quality measurements with calibrated uncertainty bounds, but also reveals emergent structure in the latent space. By using ensembles of lightweight, randomly structured neural networks trained via conformal quantile regression, our method performs reliable denoising while uncovering interpretable spatial and chemical features -- without requiring labels or segmentation. Unlike conventional approaches focused solely on image restoration, our framework leverages the denoising process itself to drive the emergence of meaningful representations. We validate the approach on real-world geobiochemical imaging data, showing how it supports confident interpretation and guides experimental design under resource constraints.

Marcus M. Noack, James A. Sethian

Gaussian process regression is a widely-applied method for function approximation and uncertainty quantification. The technique has gained popularity recently in the machine learning community due to its robustness and interpretability. The mathematical methods we discuss in this paper are an extension of the Gaussian-process framework. We are proposing advanced kernel designs that only allow for functions with certain desirable characteristics to be elements of the reproducing kernel Hilbert space (RKHS) that underlies all kernel methods and serves as the sample space for Gaussian process regression. These desirable characteristics reflect the underlying physics; two obvious examples are symmetry and periodicity constraints. In addition, non-stationary kernel designs can be defined in the same framework to yield flexible multi-task Gaussian processes. We will show the impact of advanced kernel designs on Gaussian processes using several synthetic and two scientific data sets. The results show that including domain knowledge, communicated through advanced kernel designs, has a significant impact on the accuracy and relevance of the function approximation.