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 Uncertainty


Bayesian Inference for Structured Spike and Slab Priors

Neural Information Processing Systems

Sparse signal recovery addresses the problem of solving underdetermined linear inverse problems subject to a sparsity constraint. We propose a novel prior formulation, the structured spike and slab prior, which allows to incorporate a priori knowledge of the sparsity pattern by imposing a spatial Gaussian process on the spike and slab probabilities. Thus, prior information on the structure of the sparsity pattern can be encoded using generic covariance functions. Furthermore, we provide a Bayesian inference scheme for the proposed model based on the expectation propagation framework. Using numerical experiments on synthetic data, we demonstrate the benefits of the model.


Dissertation Machine Learning in Materials Science -- A case study in Carbon Nanotube field effect transistors

arXiv.org Artificial Intelligence

Carbon Nanotube has long been seen as a promising candidate for high-performance electronic material, yet its unique 1D structure leads to challenges in device fabrication. Many processing approaches have been proposed to produce better performing CNTFETs and this explosion of data needs an efficient way to explore.


Unfolding Tensors to Identify the Graph in Discrete Latent Bipartite Graphical Models

arXiv.org Artificial Intelligence

We use a tensor unfolding technique to prove a new identifiability result for discrete bipartite graphical models, which have a bipartite graph between an observed and a latent layer. This model family includes popular models such as Noisy-Or Bayesian networks for medical diagnosis and Restricted Boltzmann Machines in machine learning. These models are also building blocks for deep generative models. Our result on identifying the graph structure enjoys the following nice properties. First, our identifiability proof is constructive, in which we innovatively unfold the population tensor under the model into matrices and inspect the rank properties of the resulting matrices to uncover the graph. This proof itself gives a population-level structure learning algorithm that outputs both the number of latent variables and the bipartite graph. Second, we allow various forms of nonlinear dependence among the variables, unlike many continuous latent variable graphical models that rely on linearity to show identifiability. Third, our identifiability condition is interpretable, only requiring each latent variable to connect to at least two "pure" observed variables in the bipartite graph. The new result not only brings novel advances in algebraic statistics, but also has useful implications for these models' trustworthy applications in scientific disciplines and interpretable machine learning.


Enhancing Diagnostic in 3D COVID-19 Pneumonia CT-scans through Explainable Uncertainty Bayesian Quantification

arXiv.org Artificial Intelligence

Accurately classifying COVID-19 pneumonia in 3D CT scans remains a significant challenge in the field of medical image analysis. Although deterministic neural networks have shown promising results in this area, they provide only point estimates outputs yielding poor diagnostic in clinical decision-making. In this paper, we explore the use of Bayesian neural networks for classifying COVID-19 pneumonia in 3D CT scans providing uncertainties in their predictions. We compare deterministic networks and their Bayesian counterpart, enhancing the decision-making accuracy under uncertainty information. Remarkably, our findings reveal that lightweight architectures achieve the highest accuracy of 96\% after developing extensive hyperparameter tuning. Furthermore, the Bayesian counterpart of these architectures via Multiplied Normalizing Flow technique kept a similar performance along with calibrated uncertainty estimates. Finally, we have developed a 3D-visualization approach to explain the neural network outcomes based on SHAP values. We conclude that explainability along with uncertainty quantification will offer better clinical decisions in medical image analysis, contributing to ongoing efforts for improving the diagnosis and treatment of COVID-19 pneumonia.


Deep Operator Networks for Bayesian Parameter Estimation in PDEs

arXiv.org Machine Learning

We present a novel framework combining Deep Operator Networks (DeepONets) with Physics-Informed Neural Networks (PINNs) to solve partial differential equations (PDEs) and estimate their unknown parameters. By integrating data-driven learning with physical constraints, our method achieves robust and accurate solutions across diverse scenarios. Bayesian training is implemented through variational inference, allowing for comprehensive uncertainty quantification for both aleatoric and epistemic uncertainties. This ensures reliable predictions and parameter estimates even in noisy conditions or when some of the physical equations governing the problem are missing. The framework demonstrates its efficacy in solving forward and inverse problems, including the 1D unsteady heat equation and 2D reaction-diffusion equations, as well as regression tasks with sparse, noisy observations. This approach provides a computationally efficient and generalizable method for addressing uncertainty quantification in PDE surrogate modeling.


Mesoscopic modeling of hidden spiking neurons

Neural Information Processing Systems

Can we use spiking neural networks (SNN) as generative models of multi-neuronal recordings, while taking into account that most neurons are unobserved? Modeling the unobserved neurons with large pools of hidden spiking neurons leads to severely underconstrained problems that are hard to tackle with maximum likelihood estimation. In this work, we use coarse-graining and mean-field approximations to derive a bottom-up, neuronally-grounded latent variable model (neuLVM), where the activity of the unobserved neurons is reduced to a low-dimensional mesoscopic description. In contrast to previous latent variable models, neuLVM can be explicitly mapped to a recurrent, multi-population SNN, giving it a transparent biological interpretation. We show, on synthetic spike trains, that a few observed neurons are sufficient for neuLVM to perform efficient model inversion of large SNNs, in the sense that it can recover connectivity parameters, infer single-trial latent population activity, reproduce ongoing metastable dynamics, and generalize when subjected to perturbations mimicking optogenetic stimulation.


On Prior Distributions and Approximate Inference for Structured Variables

Neural Information Processing Systems

We present a general framework for constructing prior distributions with structured variables. The prior is defined as the information projection of a base distribution onto distributions supported on the constraint set of interest. In cases where this projection is intractable, we propose a family of parameterized approximations indexed by subsets of the domain. We further analyze the special case of sparse structure. While the optimal prior is intractable in general, we show that approximate inference using convex subsets is tractable, and is equivalent to maximizing a submodular function subject to cardinality constraints.


Conformal Bayesian Computation

Neural Information Processing Systems

We develop scalable methods for producing conformal Bayesian predictive intervals with finite sample calibration guarantees. Bayesian posterior predictive distributions, p(y \mid x), characterize subjective beliefs on outcomes of interest, y, conditional on predictors, x . Bayesian prediction is well-calibrated when the model is true, but the predictive intervals may exhibit poor empirical coverage when the model is misspecified, under the so called {\cal{M}} -open perspective. In contrast, conformal inference provides finite sample frequentist guarantees on predictive confidence intervals without the requirement of model fidelity. Using'add-one-in' importance sampling, we show that conformal Bayesian predictive intervals are efficiently obtained from re-weighted posterior samples of model parameters.


Learning Time-Varying Coverage Functions

Neural Information Processing Systems

Coverage functions are an important class of discrete functions that capture laws of diminishing returns. In this paper, we propose a new problem of learning time-varying coverage functions which arise naturally from applications in social network analysis, machine learning, and algorithmic game theory. We develop a novel parametrization of the time-varying coverage function by illustrating the connections with counting processes. We present an efficient algorithm to learn the parameters by maximum likelihood estimation, and provide a rigorous theoretic analysis of its sample complexity. Empirical experiments from information diffusion in social network analysis demonstrate that with few assumptions about the underlying diffusion process, our method performs significantly better than existing approaches on both synthetic and real world data.


Sequential Monte Carlo for Graphical Models

Neural Information Processing Systems

We propose a new framework for how to use sequential Monte Carlo (SMC) algorithms for inference in probabilistic graphical models (PGM). Via a sequential decomposition of the PGM we find a sequence of auxiliary distributions defined on a monotonically increasing sequence of probability spaces. By targeting these auxiliary distributions using SMC we are able to approximate the full joint distribution defined by the PGM. One of the key merits of the SMC sampler is that it provides an unbiased estimate of the partition function of the model. We also show how it can be used within a particle Markov chain Monte Carlo framework in order to construct high-dimensional block-sampling algorithms for general PGMs.