We present the new Orthogonal Polynomials Approximation Algorithm (OPAA), a parallelizable algorithm that estimates probability distributions using functional analytic approach: first, it finds a smooth functional estimate of the probability distribution, whether it is normalized or not; second, the algorithm provides an estimate of the normalizing weight; and third, the algorithm proposes a new computation scheme to compute such estimates. A core component of OPAA is a special transform of the square root of the joint distribution into a special functional space of our construct. Through this transform, the evidence is equated with the $L^2$ norm of the transformed function, squared. Hence, the evidence can be estimated by the sum of squares of the transform coefficients. Computations can be parallelized and completed in one pass. OPAA can be applied broadly to the estimation of probability density functions. In Bayesian problems, it can be applied to estimating the normalizing weight of the posterior, which is also known as the evidence, serving as an alternative to existing optimization-based methods.
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It is well known that Newton's method, especially when applied to large problems such as the discretization of nonlinear partial differential equations (PDEs), can have trouble converging if the initial guess is too far from the solution. This work focuses on accelerating this convergence, in the context of the discretization of nonlinear elliptic PDEs. We first provide a quick review of existing methods, and justify our choice of learning an initial guess with a Fourier neural operator (FNO). This choice was motivated by the mesh-independence of such operators, whose training and evaluation can be performed on grids with different resolutions. The FNO is trained using a loss minimization over generated data, loss functions based on the PDE discretization. Numerical results, in one and two dimensions, show that the proposed initial guess accelerates the convergence of Newton's method by a large margin compared to a naive initial guess, especially for highly nonlinear or anisotropic problems.
In this paper, we propose an RADI-type method for large-scale stochastic continuous-time algebraic Riccati equations with sparse and low-rank structures. The so-called ISC method is developed by using the Incorporation idea together with different Shifts to accelerate the convergence and Compressions to reduce the storage and complexity. Numerical experiments are given to show its efficiency.
Deep learning methods have access to be employed for solving physical systems governed by parametric partial differential equations (PDEs) due to massive scientific data. It has been refined to operator learning that focuses on learning non-linear mapping between infinite-dimensional function spaces, offering interface from observations to solutions. However, state-of-the-art neural operators are limited to constant and uniform discretization, thereby leading to deficiency in generalization on arbitrary discretization schemes for computational domain. In this work, we propose a novel operator learning algorithm, referred to as Dynamic Gaussian Graph Operator (DGGO) that expands neural operators to learning parametric PDEs in arbitrary discrete mechanics problems. The Dynamic Gaussian Graph (DGG) kernel learns to map the observation vectors defined in general Euclidean space to metric vectors defined in high-dimensional uniform metric space. The DGG integral kernel is parameterized by Gaussian kernel weighted Riemann sum approximating and using dynamic message passing graph to depict the interrelation within the integral term. Fourier Neural Operator is selected to localize the metric vectors on spatial and frequency domains. Metric vectors are regarded as located on latent uniform domain, wherein spatial and spectral transformation offer highly regular constraints on solution space. The efficiency and robustness of DGGO are validated by applying it to solve numerical arbitrary discrete mechanics problems in comparison with mainstream neural operators. Ablation experiments are implemented to demonstrate the effectiveness of spatial transformation in the DGG kernel. The proposed method is utilized to forecast stress field of hyper-elastic material with geometrically variable void as engineering application.
We prove non-asymptotic error bounds for particle gradient descent (PGD)~(Kuntz et al., 2023), a recently introduced algorithm for maximum likelihood estimation of large latent variable models obtained by discretizing a gradient flow of the free energy. We begin by showing that, for models satisfying a condition generalizing both the log-Sobolev and the Polyak--{\L}ojasiewicz inequalities (LSI and P{\L}I, respectively), the flow converges exponentially fast to the set of minimizers of the free energy. We achieve this by extending a result well-known in the optimal transport literature (that the LSI implies the Talagrand inequality) and its counterpart in the optimization literature (that the P{\L}I implies the so-called quadratic growth condition), and applying it to our new setting. We also generalize the Bakry--\'Emery Theorem and show that the LSI/P{\L}I generalization holds for models with strongly concave log-likelihoods. For such models, we further control PGD's discretization error, obtaining non-asymptotic error bounds. While we are motivated by the study of PGD, we believe that the inequalities and results we extend may be of independent interest.
The fundamental computational issues in Bayesian inverse problems (BIP) governed by partial differential equations (PDEs) stem from the requirement of repeated forward model evaluations. A popular strategy to reduce such costs is to replace expensive model simulations with computationally efficient approximations using operator learning, motivated by recent progress in deep learning. However, using the approximated model directly may introduce a modeling error, exacerbating the already ill-posedness of inverse problems. Thus, balancing between accuracy and efficiency is essential for the effective implementation of such approaches. To this end, we develop an adaptive operator learning framework that can reduce modeling error gradually by forcing the surrogate to be accurate in local areas. This is accomplished by adaptively fine-tuning the pre-trained approximate model with train- ing points chosen by a greedy algorithm during the posterior computational process. To validate our approach, we use DeepOnet to construct the surrogate and unscented Kalman inversion (UKI) to approximate the BIP solution, respectively. Furthermore, we present a rigorous convergence guarantee in the linear case using the UKI framework. The approach is tested on a number of benchmarks, including the Darcy flow, the heat source inversion problem, and the reaction-diffusion problem. The numerical results show that our method can significantly reduce computational costs while maintaining inversion accuracy.
We describe an efficient method for the approximation of functions using radial basis functions (RBFs), and extend this to a solver for boundary value problems on irregular domains. The method is based on RBFs with centers on a regular grid defined on a bounding box, with some of the centers outside the computational domain. The equation is discretized using collocation with oversampling, with collocation points inside the domain only, resulting in a rectangular linear system to be solved in a least squares sense. The goal of this paper is the efficient solution of that rectangular system. We show that the least squares problem splits into a regular part, which can be expedited with the FFT, and a low rank perturbation, which is treated separately with a direct solver. The rank of the perturbation is influenced by the irregular shape of the domain and by the weak enforcement of boundary conditions at points along the boundary. The solver extends the AZ algorithm which was previously proposed for function approximation involving frames and other overcomplete sets. The solver has near optimal log-linear complexity for univariate problems, and loses optimality for higher-dimensional problems but remains faster than a direct solver.
We present a new class of Langevin based algorithms, which overcomes many of the known shortcomings of popular adaptive optimizers that are currently used for the fine tuning of deep learning models. Its underpinning theory relies on recent advances of Euler's polygonal approximations for stochastic differential equations (SDEs) with monotone coefficients. As a result, it inherits the stability properties of tamed algorithms, while it addresses other known issues, e.g. vanishing gradients in neural networks. In particular, we provide a nonasymptotic analysis and full theoretical guarantees for the convergence properties of an algorithm of this novel class, which we named TH$\varepsilon$O POULA (or, simply, TheoPouLa). Finally, several experiments are presented with different types of deep learning models, which show the superior performance of TheoPouLa over many popular adaptive optimization algorithms.
Despite recent availability of large transcribed Kinyarwanda speech data, achieving robust speech recognition for Kinyarwanda is still challenging. In this work, we show that using self-supervised pre-training, following a simple curriculum schedule during fine-tuning and using semi-supervised learning to leverage large unlabelled speech data significantly improve speech recognition performance for Kinyarwanda. Our approach focuses on using public domain data only. A new studio-quality speech dataset is collected from a public website, then used to train a clean baseline model. The clean baseline model is then used to rank examples from a more diverse and noisy public dataset, defining a simple curriculum training schedule. Finally, we apply semi-supervised learning to label and learn from large unlabelled data in five successive generations. Our final model achieves 3.2% word error rate (WER) on the new dataset and 15.6% WER on Mozilla Common Voice benchmark, which is state-of-the-art to the best of our knowledge. Our experiments also indicate that using syllabic rather than character-based tokenization results in better speech recognition performance for Kinyarwanda.
Activation Patching is a method of directly computing causal attributions of behavior to model components. However, applying it exhaustively requires a sweep with cost scaling linearly in the number of model components, which can be prohibitively expensive for SoTA Large Language Models (LLMs). We investigate Attribution Patching (AtP), a fast gradient-based approximation to Activation Patching and find two classes of failure modes of AtP which lead to significant false negatives. We propose a variant of AtP called AtP*, with two changes to address these failure modes while retaining scalability. We present the first systematic study of AtP and alternative methods for faster activation patching and show that AtP significantly outperforms all other investigated methods, with AtP* providing further significant improvement. Finally, we provide a method to bound the probability of remaining false negatives of AtP* estimates.
Some popular Machine Learning Uncertainty Quantification (ML-UQ) calibration statistics do not have predefined reference values and are mostly used in comparative studies. In consequence, calibration is almost never validated and the diagnostic is left to the appreciation of the reader. Simulated reference values, based on synthetic calibrated datasets derived from actual uncertainties, have been proposed to palliate this problem. As the generative probability distribution for the simulation of synthetic errors is often not constrained, the sensitivity of simulated reference values to the choice of generative distribution might be problematic, shedding a doubt on the calibration diagnostic. This study explores various facets of this problem, and shows that some statistics are excessively sensitive to the choice of generative distribution to be used for validation when the generative distribution is unknown. This is the case, for instance, of the correlation coefficient between absolute errors and uncertainties (CC) and of the expected normalized calibration error (ENCE). A robust validation workflow to deal with simulated reference values is proposed.
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