We explore using neural operators, or neural network representations of nonlinear maps between function spaces, to accelerate infinite-dimensional Bayesian inverse problems (BIPs) with models governed by nonlinear parametric partial differential equations (PDEs). Neural operators have gained significant attention in recent years for their ability to approximate the parameter-to-solution maps defined by PDEs using as training data solutions of PDEs at a limited number of parameter samples. The computational cost of BIPs can be drastically reduced if the large number of PDE solves required for posterior characterization are replaced with evaluations of trained neural operators. However, reducing error in the resulting BIP solutions via reducing the approximation error of the neural operators in training can be challenging and unreliable. We provide an a priori error bound result that implies certain BIPs can be ill-conditioned to the approximation error of neural operators, thus leading to inaccessible accuracy requirements in training. To reliably deploy neural operators in BIPs, we consider a strategy for enhancing the performance of neural operators, which is to correct the prediction of a trained neural operator by solving a linear variational problem based on the PDE residual. We show that a trained neural operator with error correction can achieve a quadratic reduction of its approximation error, all while retaining substantial computational speedups of posterior sampling when models are governed by highly nonlinear PDEs. The strategy is applied to two numerical examples of BIPs based on a nonlinear reaction--diffusion problem and deformation of hyperelastic materials. We demonstrate that posterior representations of the two BIPs produced using trained neural operators are greatly and consistently enhanced by error correction.

In this study we have presented a novel feature representation for malicious programs that can be used for malware classification. We have shown how to construct the features in a bottom-up approach, and analyzed the overlap of malicious and benign programs in terms of their components. We have shown that our method of analysis offers an increase in feature resolution that is descriptive of data movement in comparison to tf-idf features.

We prove identifiability of a broad class of deep latent variable models that (a) have universal approximation capabilities and (b) are the decoders of variational autoencoders that are commonly used in practice. Unlike existing work, our analysis does not require weak supervision, auxiliary information, or conditioning in the latent space. Specifically, we show that for a broad class of generative (i.e. unsupervised) models with universal approximation capabilities, the side information $u$ is not necessary: We prove identifiability of the entire generative model where we do not observe $u$ and only observe the data $x$. The models we consider match autoencoder architectures used in practice that leverage mixture priors in the latent space and ReLU/leaky-ReLU activations in the encoder, such as VaDE and MFC-VAE. Our main result is an identifiability hierarchy that significantly generalizes previous work and exposes how different assumptions lead to different "strengths" of identifiability, and includes certain "vanilla" VAEs with isotropic Gaussian priors as a special case. For example, our weakest result establishes (unsupervised) identifiability up to an affine transformation, and thus partially resolves an open problem regarding model identifiability raised in prior work. These theoretical results are augmented with experiments on both simulated and real data.

In computational histopathology algorithms now outperform humans on a range of tasks, but to date none are employed for automated diagnoses in the clinic. Before algorithms can be involved in such high-stakes decisions they need to "know when they don't know", i.e., they need to estimate their predictive uncertainty. This allows them to defer potentially erroneous predictions to a human pathologist, thus increasing their safety. Here, we evaluate the predictive performance and calibration of several uncertainty estimation methods on clinical histopathology data. We show that a distance-aware uncertainty estimation method outperforms commonly used approaches, such as Monte Carlo dropout and deep ensembles. However, we observe a drop in predictive performance and calibration on novel samples across all uncertainty estimation methods tested. We also investigate the use of uncertainty thresholding to reject out-of-distribution samples for selective prediction. We demonstrate the limitations of this approach and suggest areas for future research.

In sponsored search advertising (SSA), advertisers need to select keywords and determine matching types for selected keywords simultaneously, i.e., keyword targeting. An optimal keyword targeting strategy guarantees reaching the right population effectively. This paper aims to address the keyword targeting problem, which is a challenging task because of the incomplete information of historical advertising performance indices and the high uncertainty in SSA environments. First, we construct a data distribution estimation model and apply a Markov Chain Monte Carlo method to make inference about unobserved indices (i.e., impression and click-through rate) over three keyword matching types (i.e., broad, phrase and exact). Second, we formulate a stochastic keyword targeting model (BB-KSM) combining operations of keyword selection and keyword matching to maximize the expected profit under the chance constraint of the budget, and develop a branch-and-bound algorithm incorporating a stochastic simulation process for our keyword targeting model. Finally, based on a realworld dataset collected from field reports and logs of past SSA campaigns, computational experiments are conducted to evaluate the performance of our keyword targeting strategy. Experimental results show that, (a) BB-KSM outperforms seven baselines in terms of profit; (b) BB-KSM shows its superiority as the budget increases, especially in situations with more keywords and keyword combinations; (c) the proposed data distribution estimation approach can effectively address the problem of incomplete performance indices over the three matching types and in turn significantly promotes the performance of keyword targeting decisions. This research makes important contributions to the SSA literature and the results offer critical insights into keyword management for SSA advertisers.

Multimodal distributions of some physics based model parameters are often encountered in engineering due to different situations such as a change in some environmental conditions, and the presence of some types of damage and nonlinearity. In statistical model updating, for locally identifiable parameters, it can be anticipated that multi-modal posterior distributions would be found. The full characterization of these multi-modal distributions is important as methodologies for structural condition monitoring in structures are frequently based in the comparison of the damaged and healthy models of the structure. The characterization of posterior multi-modal distributions using state-of-the-art sampling techniques would require a large number of simulations of expensive to run physics-based models. Therefore, when a limited number of simulations can be run, as it often occurs in engineering, the traditional sampling techniques would not be able to capture accurately the multimodal distributions. This could potentially lead to large numerical errors when assessing the performance of an engineering structure under uncertainty.

Machine learning (ML) formalizes the problem of getting computers to learn from experience as optimization of performance according to some metric(s) on a set of data examples. This is in contrast to requiring behaviour specified in advance (e.g. by hard-coded rules). Formalization of this problem has enabled great progress in many applications with large real-world impact, including translation, speech recognition, self-driving cars, and drug discovery. But practical instantiations of this formalism make many assumptions - for example, that data are i.i.d.: independent and identically distributed - whose soundness is seldom investigated. And in making great progress in such a short time, the field has developed many norms and ad-hoc standards, focused on a relatively small range of problem settings. As applications of ML, particularly in artificial intelligence (AI) systems, become more pervasive in the real world, we need to critically examine these assumptions, norms, and problem settings, as well as the methods that have become de-facto standards. There is much we still do not understand about how and why deep networks trained with stochastic gradient descent are able to generalize as well as they do, why they fail when they do, and how they will perform on out-of-distribution data. In this thesis I cover some of my work towards better understanding deep net generalization, identify several ways assumptions and problem settings fail to generalize to the real world, and propose ways to address those failures in practice.

The problem of classifying turbulent environments from partial observation is key for some theoretical and applied fields, from engineering to earth observation and astrophysics, e.g. to precondition searching of optimal control policies in different turbulent backgrounds, to predict the probability of rare events and/or to infer physical parameters labelling different turbulent set-ups. To achieve such goal one can use different tools depending on the system's knowledge and on the quality and quantity of the accessible data. In this context, we assume to work in a model-free setup completely blind to all dynamical laws, but with a large quantity of (good quality) data for training. As a prototype of complex flows with different attractors, and different multi-scale statistical properties we selected 10 turbulent 'ensembles' by changing the rotation frequency of the frame of reference of the 3d domain and we suppose to have access to a set of partial observations limited to the instantaneous kinetic energy distribution in a 2d plane, as it is often the case in geophysics and astrophysics. We compare results obtained by a Machine Learning (ML) approach consisting of a state-of-the-art Deep Convolutional Neural Network (DCNN) against Bayesian inference which exploits the information on velocity and enstrophy moments. First, we discuss the supremacy of the ML approach, presenting also results at changing the number of training data and of the hyper-parameters. Second, we present an ablation study on the input data aimed to perform a ranking on the importance of the flow features used by the DCNN, helping to identify the main physical contents used by the classifier. Finally, we discuss the main limitations of such data-driven methods and potential interesting applications.

A fundamental challenge of recommendation systems (RS) is understanding the causal dynamics underlying users' decision making. Most existing literature addresses this problem by using causal structures inferred from domain knowledge. However, there are numerous phenomenons where domain knowledge is insufficient, and the causal mechanisms must be learnt from the feedback data. Discovering the causal mechanism from RS feedback data is both novel and challenging, since RS itself is a source of intervention that can influence both the users' exposure and their willingness to interact. Also for this reason, most existing solutions become inappropriate since they require data collected free from any RS. In this paper, we first formulate the underlying causal mechanism as a causal structural model and describe a general causal structure learning framework grounded in the real-world working mechanism of RS. The essence of our approach is to acknowledge the unknown nature of RS intervention. We then derive the learning objective from our framework and propose an augmented Lagrangian solver for efficient optimization. We conduct both simulation and real-world experiments to demonstrate how our approach compares favorably to existing solutions, together with the empirical analysis from sensitivity and ablation studies.

We propose a Web-Mashup Application Service Framework for Multivariate Time Series Analytics (MTSA) that supports the services of model definitions, querying, parameter learning, model evaluations, data monitoring, decision recommendations, and web portals. This framework maintains the advantage of combining the strengths of both the domain-knowledge-based and the formal-learning-based approaches and is designed for a more general class of problems over multivariate time series. More specifically, we identify a general-hybrid-based model, MTSA-Parameter Estimation, to solve this class of problems in which the objective function is maximized or minimized from the optimal decision parameters regardless of particular time points. This model also allows domain experts to include multiple types of constraints, e.g., global constraints and monitoring constraints. We further extend the MTSA data model and query language to support this class of problems for the services of learning, monitoring, and recommendation. At the end, we conduct an experimental case study for a university campus microgrid as a practical example to demonstrate our proposed framework, models, and language.