We consider the estimation of generalized additive models using basis expansions coupled with Bayesian model selection. Although Bayesian model selection is an intuitively appealing tool for regression splines, its use has traditionally been limited to Gaussian additive regression because of the availability of a tractable form of the marginal model likelihood. We extend the method to encompass the exponential family of distributions using the Laplace approximation to the likelihood. Although the approach exhibits success with any Gaussian-type prior distribution, there remains a lack of consensus regarding the best prior distribution for nonparametric regression through model selection. We observe that the classical unit information prior distribution for variable selection may not be well-suited for nonparametric regression using basis expansions. Instead, our investigation reveals that mixtures of g-priors are more suitable. We consider various mixtures of g-priors to evaluate the performance in estimating generalized additive models. Furthermore, we conduct a comparative analysis of several priors for knots to identify the most practically effective strategy. Our extensive simulation studies demonstrate the superiority of model selection-based approaches over other Bayesian methods.
Deep generative models are key-enabling technology to computer vision, text generation and large language models. Denoising diffusion probabilistic models (DDPMs) have recently gained much attention due to their ability to generate diverse and high-quality samples in many computer vision tasks, as well as to incorporate flexible model architectures and relatively simple training scheme. Quantum generative models, empowered by entanglement and superposition, have brought new insight to learning classical and quantum data. Inspired by the classical counterpart, we propose the \emph{quantum denoising diffusion probabilistic model} (QuDDPM) to enable efficiently trainable generative learning of quantum data. QuDDPM adopts sufficient layers of circuits to guarantee expressivity, while introduces multiple intermediate training tasks as interpolation between the target distribution and noise to avoid barren plateau and guarantee efficient training. We provide bounds on the learning error and demonstrate QuDDPM's capability in learning correlated quantum noise model, quantum many-body phases and topological structure of quantum data. The results provide a paradigm for versatile and efficient quantum generative learning.
Latitude on the choice of initialisation is a shared feature between one-step extended state-space and multi-step methods. The paper focuses on lattice Boltzmann schemes, which can be interpreted as examples of both previous categories of numerical schemes. We propose a modified equation analysis of the initialisation schemes for lattice Boltzmann methods, determined by the choice of initial data. These modified equations provide guidelines to devise and analyze the initialisation in terms of order of consistency with respect to the target Cauchy problem and time smoothness of the numerical solution. In detail, the larger the number of matched terms between modified equations for initialisation and bulk methods, the smoother the obtained numerical solution. This is particularly manifest for numerical dissipation. Starting from the constraints to achieve time smoothness, which can quickly become prohibitive for they have to take the parasitic modes into consideration, we explain how the distinct lack of observability for certain lattice Boltzmann schemes -- seen as dynamical systems on a commutative ring -- can yield rather simple conditions and be easily studied as far as their initialisation is concerned. This comes from the reduced number of initialisation schemes at the fully discrete level. These theoretical results are successfully assessed on several lattice Boltzmann methods.
In recent years, deep learning has gained increasing popularity in the fields of Partial Differential Equations (PDEs) and Reduced Order Modeling (ROM), providing domain practitioners with new powerful data-driven techniques such as Physics-Informed Neural Networks (PINNs), Neural Operators, Deep Operator Networks (DeepONets) and Deep-Learning based ROMs (DL-ROMs). In this context, deep autoencoders based on Convolutional Neural Networks (CNNs) have proven extremely effective, outperforming established techniques, such as the reduced basis method, when dealing with complex nonlinear problems. However, despite the empirical success of CNN-based autoencoders, there are only a few theoretical results supporting these architectures, usually stated in the form of universal approximation theorems. In particular, although the existing literature provides users with guidelines for designing convolutional autoencoders, the subsequent challenge of learning the latent features has been barely investigated. Furthermore, many practical questions remain unanswered, e.g., the number of snapshots needed for convergence or the neural network training strategy. In this work, using recent techniques from sparse high-dimensional function approximation, we fill some of these gaps by providing a new practical existence theorem for CNN-based autoencoders when the parameter-to-solution map is holomorphic. This regularity assumption arises in many relevant classes of parametric PDEs, such as the parametric diffusion equation, for which we discuss an explicit application of our general theory.
The emergence of industrial-scale speech recognition (ASR) models such as Whisper and USM, trained on 1M hours of weakly labelled and 12M hours of audio only proprietary data respectively, has led to a stronger need for large scale public ASR corpora and competitive open source pipelines. Unlike the said models, large language models are typically based on Transformer decoders, and it remains unclear if decoder-only models trained on public data alone can deliver competitive performance. In this work, we investigate factors such as choice of training datasets and modeling components necessary for obtaining the best performance using public English ASR corpora alone. Our Decoder-Only Transformer for ASR (DOTA) model comprehensively outperforms the encoder-decoder open source replication of Whisper (OWSM) on nearly all English ASR benchmarks and outperforms Whisper large-v3 on 7 out of 15 test sets. We release our codebase and model checkpoints under permissive license.
Fully Bayesian methods for Cox models specify a model for the baseline hazard function. Parametric approaches generally provide monotone estimations. Semi-parametric choices allow for more flexible patterns but they can suffer from overfitting and instability. Regularization methods through prior distributions with correlated structures usually give reasonable answers to these types of situations. We discuss Bayesian regularization for Cox survival models defined via flexible baseline hazards specified by a mixture of piecewise constant functions and by a cubic B-spline function. For those "semiparametric" proposals, different prior scenarios ranging from prior independence to particular correlated structures are discussed in a real study with micro-virulence data and in an extensive simulation scenario that includes different data sample and time axis partition sizes in order to capture risk variations. The posterior distribution of the parameters was approximated using Markov chain Monte Carlo methods. Model selection was performed in accordance with the Deviance Information Criteria and the Log Pseudo-Marginal Likelihood. The results obtained reveal that, in general, Cox models present great robustness in covariate effects and survival estimates independent of the baseline hazard specification. In relation to the "semi-parametric" baseline hazard specification, the B-splines hazard function is less dependent on the regularization process than the piecewise specification because it demands a smaller time axis partition to estimate a similar behaviour of the risk.
Data generation remains a bottleneck in training surrogate models to predict molecular properties. We demonstrate that multitask Gaussian process regression overcomes this limitation by leveraging both expensive and cheap data sources. In particular, we consider training sets constructed from coupled-cluster (CC) and density function theory (DFT) data. We report that multitask surrogates can predict at CC level accuracy with a reduction to data generation cost by over an order of magnitude. Of note, our approach allows the training set to include DFT data generated by a heterogeneous mix of exchange-correlation functionals without imposing any artificial hierarchy on functional accuracy. More generally, the multitask framework can accommodate a wider range of training set structures -- including full disparity between the different levels of fidelity -- than existing kernel approaches based on $\Delta$-learning, though we show that the accuracy of the two approaches can be similar. Consequently, multitask regression can be a tool for reducing data generation costs even further by opportunistically exploiting existing data sources.
A set S of vertices in a graph G is a dominating set of G if every vertex not in S is adjacent to a vertex in S . The domination number of G, denoted by $\gamma$(G), is the minimum cardinality of a dominating set in G. In a breakthrough paper in 2008, L{\"o}wenstein and Rautenbach proved that if G is a cubic graph of order n and girth at least 83, then $\gamma$(G) $\le$ n/3. A natural question is if this girth condition can be lowered. The question gave birth to two 1/3-conjectures for domination in cubic graphs. The first conjecture, posed by Verstraete in 2010, states that if G is a cubic graph on n vertices with girth at least 6, then $\gamma$(G) $\le$ n/3. The second conjecture, first posed as a question by Kostochka in 2009, states that if G is a cubic, bipartite graph of order n, then $\gamma$(G) $\le$n/3. In this paper, we prove Verstraete's conjecture when there is no 7-cycle and no 8-cycle, and we prove the Kostochka's related conjecture for bipartite graphs when there is no 4-cycle and no 8-cycle.
Among semiparametric regression models, partially linear additive models provide a useful tool to include additive nonparametric components as well as a parametric component, when explaining the relationship between the response and a set of explanatory variables. This paper concerns such models under sparsity assumptions for the covariates included in the linear component. Sparse covariates are frequent in regression problems where the task of variable selection is usually of interest. As in other settings, outliers either in the residuals or in the covariates involved in the linear component have a harmful effect. To simultaneously achieve model selection for the parametric component of the model and resistance to outliers, we combine preliminary robust estimators of the additive component, robust linear $MM-$regression estimators with a penalty such as SCAD on the coefficients in the parametric part. Under mild assumptions, consistency results and rates of convergence for the proposed estimators are derived. A Monte Carlo study is carried out to compare, under different models and contamination schemes, the performance of the robust proposal with its classical counterpart. The obtained results show the advantage of using the robust approach. Through the analysis of a real data set, we also illustrate the benefits of the proposed procedure.
Lattices are architected metamaterials whose properties strongly depend on their geometrical design. The analogy between lattices and graphs enables the use of graph neural networks (GNNs) as a faster surrogate model compared to traditional methods such as finite element modelling. In this work we present a higher-order GNN model trained to predict the fourth-order stiffness tensor of periodic strut-based lattices. The key features of the model are (i) SE(3) equivariance, and (ii) consistency with the thermodynamic law of conservation of energy. We compare the model to non-equivariant models based on a number of error metrics and demonstrate the benefits of the encoded equivariance and energy conservation in terms of predictive performance and reduced training requirements.
Adversarial generative models, such as Generative Adversarial Networks (GANs), are widely applied for generating various types of data, i.e., images, text, and audio. Accordingly, its promising performance has led to the GAN-based adversarial attack methods in the white-box and black-box attack scenarios. The importance of transferable black-box attacks lies in their ability to be effective across different models and settings, more closely aligning with real-world applications. However, it remains challenging to retain the performance in terms of transferable adversarial examples for such methods. Meanwhile, we observe that some enhanced gradient-based transferable adversarial attack algorithms require prolonged time for adversarial sample generation. Thus, in this work, we propose a novel algorithm named GE-AdvGAN to enhance the transferability of adversarial samples whilst improving the algorithm's efficiency. The main approach is via optimising the training process of the generator parameters. With the functional and characteristic similarity analysis, we introduce a novel gradient editing (GE) mechanism and verify its feasibility in generating transferable samples on various models. Moreover, by exploring the frequency domain information to determine the gradient editing direction, GE-AdvGAN can generate highly transferable adversarial samples while minimizing the execution time in comparison to the state-of-the-art transferable adversarial attack algorithms. The performance of GE-AdvGAN is comprehensively evaluated by large-scale experiments on different datasets, which results demonstrate the superiority of our algorithm. The code for our algorithm is available at: //github.com/LMBTough/GE-advGAN