We present a semi-amortized variational inference framework designed for computationally feasible uncertainty quantification in 2D full-waveform inversion to explore the multimodal posterior distribution without dimensionality reduction. The framework is called WISER, short for full-Waveform variational Inference via Subsurface Extensions with Refinements. WISER leverages the power of generative artificial intelligence to perform approximate amortized inference that is low-cost albeit showing an amortization gap. This gap is closed through non-amortized refinements that make frugal use of acoustic wave physics. Case studies illustrate that WISER is capable of full-resolution, computationally feasible, and reliable uncertainty estimates of velocity models and imaged reflectivities.
This paper presents a multivariate normal integral expression for the joint survival function of the cumulated components of any multinomial random vector. This result can be viewed as a multivariate analog of Equation (7) from Carter & Pollard (2004), who improved Tusn\'ady's inequality. Our findings are based on a crucial relationship between the joint survival function of the cumulated components of any multinomial random vector and the joint cumulative distribution function of a corresponding Dirichlet distribution. We offer two distinct proofs: the first expands the logarithm of the Dirichlet density, while the second employs Laplace's method applied to the Dirichlet integral.
Bayesian inference for complex models with an intractable likelihood can be tackled using algorithms performing many calls to computer simulators. These approaches are collectively known as "simulation-based inference" (SBI). Recent SBI methods have made use of neural networks (NN) to provide approximate, yet expressive constructs for the unavailable likelihood function and the posterior distribution. However, the trade-off between accuracy and computational demand leaves much space for improvement. In this work, we propose an alternative that provides both approximations to the likelihood and the posterior distribution, using structured mixtures of probability distributions. Our approach produces accurate posterior inference when compared to state-of-the-art NN-based SBI methods, even for multimodal posteriors, while exhibiting a much smaller computational footprint. We illustrate our results on several benchmark models from the SBI literature and on a biological model of the translation kinetics after mRNA transfection.
Estimating parameters of a diffusion process given continuous-time observations of the process via maximum likelihood approaches or, online, via stochastic gradient descent or Kalman filter formulations constitutes a well-established research area. It has also been established previously that these techniques are, in general, not robust to perturbations in the data in the form of temporal correlations. While the subject is relatively well understood and appropriate modifications have been suggested in the context of multi-scale diffusion processes and their reduced model equations, we consider here an alternative setting where a second-order diffusion process in positions and velocities is only observed via its positions. In this note, we propose a simple modification to standard stochastic gradient descent and Kalman filter formulations, which eliminates the arising systematic estimation biases. The modification can be extended to standard maximum likelihood approaches and avoids computation of previously proposed correction terms.
Learning unknown stochastic differential equations (SDEs) from observed data is a significant and challenging task with applications in various fields. Current approaches often use neural networks to represent drift and diffusion functions, and construct likelihood-based loss by approximating the transition density to train these networks. However, these methods often rely on one-step stochastic numerical schemes, necessitating data with sufficiently high time resolution. In this paper, we introduce novel approximations to the transition density of the parameterized SDE: a Gaussian density approximation inspired by the random perturbation theory of dynamical systems, and its extension, the dynamical Gaussian mixture approximation (DynGMA). Benefiting from the robust density approximation, our method exhibits superior accuracy compared to baseline methods in learning the fully unknown drift and diffusion functions and computing the invariant distribution from trajectory data. And it is capable of handling trajectory data with low time resolution and variable, even uncontrollable, time step sizes, such as data generated from Gillespie's stochastic simulations. We then conduct several experiments across various scenarios to verify the advantages and robustness of the proposed method.
We present a method for computing nearly singular integrals that occur when single or double layer surface integrals, for harmonic potentials or Stokes flow, are evaluated at points nearby. Such values could be needed in solving an integral equation when one surface is close to another or to obtain values at grid points. We replace the singular kernel with a regularized version having a length parameter $\delta$ in order to control discretization error. Analysis near the singularity leads to an expression for the error due to regularization which has terms with unknown coefficients multiplying known quantities. By computing the integral with three choices of $\delta$ we can solve for an extrapolated value that has regularization error reduced to $O(\delta^5)$, uniformly for target points on or near the surface. In examples with $\delta/h$ constant and moderate resolution we observe total error about $O(h^5)$ close to the surface. For convergence as $h \to 0$ we can choose $\delta$ proportional to $h^q$ with $q < 1$ to ensure the discretization error is dominated by the regularization error. With $q = 4/5$ we find errors about $O(h^4)$. For harmonic potentials we extend the approach to a version with $O(\delta^7)$ regularization; it typically has smaller errors but the order of accuracy is less predictable.
We provide a novel dimension-free uniform concentration bound for the empirical risk function of constrained logistic regression. Our bound yields a milder sufficient condition for a uniform law of large numbers than conditions derived by the Rademacher complexity argument and McDiarmid's inequality. The derivation is based on the PAC-Bayes approach with second-order expansion and Rademacher-complexity-based bounds for the residual term of the expansion.
We propose a framework to perform Bayesian inference using conditional score-based diffusion models to solve a class of inverse problems in mechanics involving the inference of a specimen's spatially varying material properties from noisy measurements of its mechanical response to loading. Conditional score-based diffusion models are generative models that learn to approximate the score function of a conditional distribution using samples from the joint distribution. More specifically, the score functions corresponding to multiple realizations of the measurement are approximated using a single neural network, the so-called score network, which is subsequently used to sample the posterior distribution using an appropriate Markov chain Monte Carlo scheme based on Langevin dynamics. Training the score network only requires simulating the forward model. Hence, the proposed approach can accommodate black-box forward models and complex measurement noise. Moreover, once the score network has been trained, it can be re-used to solve the inverse problem for different realizations of the measurements. We demonstrate the efficacy of the proposed approach on a suite of high-dimensional inverse problems in mechanics that involve inferring heterogeneous material properties from noisy measurements. Some examples we consider involve synthetic data, while others include data collected from actual elastography experiments. Further, our applications demonstrate that the proposed approach can handle different measurement modalities, complex patterns in the inferred quantities, non-Gaussian and non-additive noise models, and nonlinear black-box forward models. The results show that the proposed framework can solve large-scale physics-based inverse problems efficiently.
We propose a scalable variational Bayes method for statistical inference for a single or low-dimensional subset of the coordinates of a high-dimensional parameter in sparse linear regression. Our approach relies on assigning a mean-field approximation to the nuisance coordinates and carefully modelling the conditional distribution of the target given the nuisance. This requires only a preprocessing step and preserves the computational advantages of mean-field variational Bayes, while ensuring accurate and reliable inference for the target parameter, including for uncertainty quantification. We investigate the numerical performance of our algorithm, showing that it performs competitively with existing methods. We further establish accompanying theoretical guarantees for estimation and uncertainty quantification in the form of a Bernstein--von Mises theorem.
The study of intelligent systems explains behaviour in terms of economic rationality. This results in an optimization principle involving a function or utility, which states that the system will evolve until the configuration of maximum utility is achieved. Recently, this theory has incorporated constraints, i.e., the optimum is achieved when the utility is maximized while respecting some information-processing constraints. This is reminiscent of thermodynamic systems. As such, the study of intelligent systems has benefited from the tools of thermodynamics. The first aim of this thesis is to clarify the applicability of these results in the study of intelligent systems. We can think of the local transition steps in thermodynamic or intelligent systems as being driven by uncertainty. In fact, the transitions in both systems can be described in terms of majorization. Hence, real-valued uncertainty measures like Shannon entropy are simply a proxy for their more involved behaviour. More in general, real-valued functions are fundamental to study optimization and complexity in the order-theoretic approach to several topics, including economics, thermodynamics, and quantum mechanics. The second aim of this thesis is to improve on this classification. The basic similarity between thermodynamic and intelligent systems is based on an uncertainty notion expressed by a preorder. We can also think of the transitions in the steps of a computational process as a decision-making procedure. In fact, by adding some requirements on the considered order structures, we can build an abstract model of uncertainty reduction that allows to incorporate computability, that is, to distinguish the objects that can be constructed by following a finite set of instructions from those that cannot. The third aim of this thesis is to clarify the requirements on the order structure that allow such a framework.
We derive information-theoretic generalization bounds for supervised learning algorithms based on the information contained in predictions rather than in the output of the training algorithm. These bounds improve over the existing information-theoretic bounds, are applicable to a wider range of algorithms, and solve two key challenges: (a) they give meaningful results for deterministic algorithms and (b) they are significantly easier to estimate. We show experimentally that the proposed bounds closely follow the generalization gap in practical scenarios for deep learning.