Using Diffusion Models to Estimate Uncertainties in Analytic Continuation

Abstract

Inverse problems are ubiquitous in physics, chemistry, and engineering, arising when reconstructing hidden quantities from indirect measurements. A key example is the analytic continuation of imaginary-time correlation functions (iTCFs) to the real-frequency domain. This process requires an inverse Laplace transform, which is inherently ill-posed and highly sensitive to small input variations. Recent neural network (NN)-based methods have shown promising results by learning mappings from imaginary-time to real-frequency spectra, often outperforming traditional techniques such as maximum entropy. However, because the problem is ill-posed, many spectra fit the same iTCF. Regression-based approaches output a single solution, which approximates an average over the true solution space, and therefore fail to capture the full distribution of plausible power spectra. To address this issue, we introduce a diffusion-based framework for analytic continuation that learns the distribution of spectra consistent with a given iTCF. It offers two key advantages. First, it quantifies uncertainty directly from the learned distribution. Second, by analyzing the spread and structure of this distribution, we can quantitatively assess the intrinsic hardness of each inversion problem. We measure this hardness with a new metric, the uncertainty pseudo-volume. Applying the framework to an iTCF from a path-integral molecular dynamics simulation of liquid parahydrogen, we obtain the self-diffusion coefficient with an error bar and flag a secondary high-frequency peak as a possible spurious artifact. In contrast to previous attempts at uncertainty quantification, our generative approach rests on a concrete probabilistic basis, providing a more theoretically grounded measure of confidence in the reconstructed power spectra.