Yingzhi Xia

Yingzhi Xia, Setthakorn Tanomkiattikun, Liangli Zhen et al.

Diffusion models (DMs) have recently shown remarkable performance on inverse problems (IPs). Optimization-based methods can fast solve IPs using DMs as powerful regularizers, but they are susceptible to local minima and noise overfitting. Although DMs can provide strong priors for Bayesian approaches, enforcing measurement consistency during the denoising process leads to manifold infeasibility issues. We propose Noise-space Hamiltonian Monte Carlo (N-HMC), a posterior sampling method that treats reverse diffusion as a deterministic mapping from initial noise to clean images. N-HMC enables comprehensive exploration of the solution space, avoiding local optima. By moving inference entirely into the initial-noise space, N-HMC keeps proposals on the learned data manifold. We provide a comprehensive theoretical analysis of our approach and extend the framework to a noise-adaptive variant (NA-NHMC) that effectively handles IPs with unknown noise type and level. Extensive experiments across four linear and three nonlinear inverse problems demonstrate that NA-NHMC achieves superior reconstruction quality with robust performance across different hyperparameters and initializations, significantly outperforming recent state-of-the-art methods. The code is available at https://github.com/NA-HMC/NA-HMC.

Manna Dai, Yang Jiang, Feng Yang et al.

Metasurfaces have widespread applications in fifth-generation (5G) microwave communication. Among the metasurface family, free-form metasurfaces excel in achieving intricate spectral responses compared to regular-shape counterparts. However, conventional numerical methods for free-form metasurfaces are time-consuming and demand specialized expertise. Alternatively, recent studies demonstrate that deep learning has great potential to accelerate and refine metasurface designs. Here, we present XGAN, an extended generative adversarial network (GAN) with a surrogate for high-quality free-form metasurface designs. The proposed surrogate provides a physical constraint to XGAN so that XGAN can accurately generate metasurfaces monolithically from input spectral responses. In comparative experiments involving 20000 free-form metasurface designs, XGAN achieves 0.9734 average accuracy and is 500 times faster than the conventional methodology. This method facilitates the metasurface library building for specific spectral responses and can be extended to various inverse design problems, including optical metamaterials, nanophotonic devices, and drug discovery.

Zhihang Xu, Yingzhi Xia, Qifeng Liao

Bayesian inverse problems are often computationally challenging when the forward model is governed by complex partial differential equations (PDEs). This is typically caused by expensive forward model evaluations and high-dimensional parameterization of priors. This paper proposes a domain-decomposed variational auto-encoder Markov chain Monte Carlo (DD-VAE-MCMC) method to tackle these challenges simultaneously. Through partitioning the global physical domain into small subdomains, the proposed method first constructs local deterministic generative models based on local historical data, which provide efficient local prior representations. Gaussian process models with active learning address the domain decomposition interface conditions. Then inversions are conducted on each subdomain independently in parallel and in low-dimensional latent parameter spaces. The local inference solutions are post-processed through the Poisson image blending procedure to result in an efficient global inference result. Numerical examples are provided to demonstrate the performance of the proposed method.

Yingzhi Xia, Nicholas Zabaras

Estimation of spatially-varying parameters for computationally expensive forward models governed by partial differential equations is addressed. A novel multiscale Bayesian inference approach is introduced based on deep probabilistic generative models. Such generative models provide a flexible representation by inferring on each scale a low-dimensional latent encoding while allowing hierarchical parameter generation from coarse- to fine-scales. Combining the multiscale generative model with Markov Chain Monte Carlo (MCMC), inference across scales is achieved enabling us to efficiently obtain posterior parameter samples at various scales. The estimation of coarse-scale parameters using a low-dimensional latent embedding captures global and notable parameter features using an inexpensive but inaccurate solver. MCMC sampling of the fine-scale parameters is enabled by utilizing the posterior information in the immediate coarser-scale. In this way, the global features are identified in the coarse-scale with inference of low-dimensional variables and inexpensive forward computation, and the local features are refined and corrected in the fine-scale. The developed method is demonstrated with two types of permeability estimation for flow in heterogeneous media. One is a Gaussian random field (GRF) with uncertain length scales, and the other is channelized permeability with the two regions defined by different GRFs. The obtained results indicate that the method allows high-dimensional parameter estimation while exhibiting stability, efficiency and accuracy.