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Integrating Bayesian Spectral Deconvolution and Expert Scientific Reasoning for Robust Peak Estimation

arXiv.org Machine Learning

Spectral deconvolution is essential for extracting peak structures that encode material properties and chemical structures, but conventional automated methods often fail when spectra contain high-intensity noise or unknown background components. In practice, scientists rarely interpret spectra in isolation. Instead, they identify physically meaningful peaks by relating spectral structures to auxiliary information such as physical-property values, chemical structures, and trends across related measurements. Here, we propose a Bayesian framework that integrates spectral deconvolution with a model of expert scientific reasoning. In this work, expert scientific reasoning refers to the practice of evaluating candidate spectral structures by their consistency with independently measured physical-property values, rather than to manual expert intervention during inference. We formalize this reasoning as a physical-property regression layer, implemented using Gaussian process regression, and couple it with Bayesian spectral deconvolution. By averaging the physical-property likelihood over posterior predictive spectra inferred from Bayesian spectral deconvolution, the proposed method selects spectral models according to the consistency between inferred spectral structures and physical-property information. We validate the framework using synthetic spectra with high-intensity noise or unknown backgrounds and infrared spectra of poly(lactic acid). The method recovers physically meaningful peak structures that conventional Bayesian spectral deconvolution misses or misidentifies from spectra alone, including weak peaks in poly(lactic acid) IR spectra related to measured degradation rates. These results demonstrate that integrating expert scientific reasoning with Bayesian spectral deconvolution enables robust peak estimation under conditions where spectrum-only inference is unreliable.


Preconditioned One-Step Generative Modeling for Bayesian Inverse Problems in Function Spaces

arXiv.org Machine Learning

We propose a machine-learning algorithm for Bayesian inverse problems in the function-space regime based on one-step generative transport. Building on the Mean Flows, we learn a fully conditional amortized sampler with a neural-operator backbone that maps a reference Gaussian noise to approximate posterior samples. We show that while white-noise references may be admissible at fixed discretization, they become incompatible with the function-space limit, leading to instability in inference for Bayesian problems arising from PDEs. To address this issue, we adopt a prior-aligned anisotropic Gaussian reference distribution and establish the Lipschitz regularity of the resulting transport. Our method is not distilled from MCMC: training relies only on prior samples and simulated partial and noisy observations. Once trained, it generates a $64\times64$ posterior sample in $\sim 10^{-3}$s, avoiding the repeated PDE solves of MCMC while matching key posterior summaries.


A Flexible Generative Framework for Graph-based Semi-supervised Learning

Neural Information Processing Systems

We consider a family of problems that are concerned about making predictions for the majority of unlabeled, graph-structured data samples based on a small proportion of labeled samples. Relational information among the data samples, often encoded in the graph/network structure, is shown to be helpful for these semi-supervisedlearningtasks.


Continuous Paper: ISEA

AITopics Original Links

This is the full version of the paper Scott Rettberg presented for me at ISEA 2004 in Helsinki, on August 20, 2004. I slightly abbreviated the text he read so it would fit in the alloted time. The text that I sumitted to ISEA was abbreviated further so as to not exceed the (believe it or not) 13250 character limit. As I started researching this topic, I gave a preliminary talk at the History of Material Texts workshop; that text is online. If you'd like to correspond about the topic and correct or inform me about the use of print-based interfaces, please contact me: nickm at this domain.