Implicit neural representations (INRs) have achieved impressive results for scene reconstruction and computer graphics, where their performance has primarily been assessed on reconstruction accuracy. As INRs make their way into other domains, where model predictions inform high-stakes decision-making, uncertainty quantification of INR inference is becoming critical. To that end, we study a Bayesian reformulation of INRs, UncertaINR, in the context of computed tomography, and evaluate several Bayesian deep learning implementations in terms of accuracy and calibration. We find that they achieve well-calibrated uncertainty, while retaining accuracy competitive with other classical, INR-based, and CNN-based reconstruction techniques. Contrary to common intuition in the Bayesian deep learning literature, we find that INRs obtain the best calibration with computationally efficient Monte Carlo dropout, outperforming Hamiltonian Monte Carlo and deep ensembles. Moreover, in contrast to the best-performing prior approaches, UncertaINR does not require a large training dataset, but only a handful of validation images.
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機器學習系統設計系統評(ping)估標準(zhun)
Adequate uncertainty representation and quantification have become imperative in various scientific disciplines, especially in machine learning and artificial intelligence. As an alternative to representing uncertainty via one single probability measure, we consider credal sets (convex sets of probability measures). The geometric representation of credal sets as $d$-dimensional polytopes implies a geometric intuition about (epistemic) uncertainty. In this paper, we show that the volume of the geometric representation of a credal set is a meaningful measure of epistemic uncertainty in the case of binary classification, but less so for multi-class classification. Our theoretical findings highlight the crucial role of specifying and employing uncertainty measures in machine learning in an appropriate way, and for being aware of possible pitfalls.
Multiple measures, such as WEAT or MAC, attempt to quantify the magnitude of bias present in word embeddings in terms of a single-number metric. However, such metrics and the related statistical significance calculations rely on treating pre-averaged data as individual data points and employing bootstrapping techniques with low sample sizes. We show that similar results can be easily obtained using such methods even if the data are generated by a null model lacking the intended bias. Consequently, we argue that this approach generates false confidence. To address this issue, we propose a Bayesian alternative: hierarchical Bayesian modeling, which enables a more uncertainty-sensitive inspection of bias in word embeddings at different levels of granularity. To showcase our method, we apply it to Religion, Gender, and Race word lists from the original research, together with our control neutral word lists. We deploy the method using Google, Glove, and Reddit embeddings. Further, we utilize our approach to evaluate a debiasing technique applied to Reddit word embedding. Our findings reveal a more complex landscape than suggested by the proponents of single-number metrics. The datasets and source code for the paper are publicly available.
We study the loss landscape of training problems for deep artificial neural networks with a one-dimensional real output whose activation functions contain an affine segment and whose hidden layers have width at least two. It is shown that such problems possess a continuum of spurious (i.e., not globally optimal) local minima for all target functions that are not affine. In contrast to previous works, our analysis covers all sampling and parameterization regimes, general differentiable loss functions, arbitrary continuous nonpolynomial activation functions, and both the finite- and infinite-dimensional setting. It is further shown that the appearance of the spurious local minima in the considered training problems is a direct consequence of the universal approximation theorem and that the underlying mechanisms also cause, e.g., $L^p$-best approximation problems to be ill-posed in the sense of Hadamard for all networks that do not have a dense image. The latter result also holds without the assumption of local affine linearity and without any conditions on the hidden layers.
This paper presents a robust version of the stratified sampling method when multiple uncertain input models are considered for stochastic simulation. Various variance reduction techniques have demonstrated their superior performance in accelerating simulation processes. Nevertheless, they often use a single input model and further assume that the input model is exactly known and fixed. We consider more general cases in which it is necessary to assess a simulation's response to a variety of input models, such as when evaluating the reliability of wind turbines under nonstationary wind conditions or the operation of a service system when the distribution of customer inter-arrival time is heterogeneous at different times. Moreover, the estimation variance may be considerably impacted by uncertainty in input models. To address such nonstationary and uncertain input models, we offer a distributionally robust (DR) stratified sampling approach with the goal of minimizing the maximum of worst-case estimator variances among plausible but uncertain input models. Specifically, we devise a bi-level optimization framework for formulating DR stochastic problems with different ambiguity set designs, based on the $L_2$-norm, 1-Wasserstein distance, parametric family of distributions, and distribution moments. In order to cope with the non-convexity of objective function, we present a solution approach that uses Bayesian optimization. Numerical experiments and the wind turbine case study demonstrate the robustness of the proposed approach.
Neural network compression has been an increasingly important subject, due to its practical implications in terms of reducing the computational requirements and its theoretical implications, as there is an explicit connection between compressibility and the generalization error. Recent studies have shown that the choice of the hyperparameters of stochastic gradient descent (SGD) can have an effect on the compressibility of the learned parameter vector. Even though these results have shed some light on the role of the training dynamics over compressibility, they relied on unverifiable assumptions and the resulting theory does not provide a practical guideline due to its implicitness. In this study, we propose a simple modification for SGD, such that the outputs of the algorithm will be provably compressible without making any nontrivial assumptions. We consider a one-hidden-layer neural network trained with SGD and we inject additive heavy-tailed noise to the iterates at each iteration. We then show that, for any compression rate, there exists a level of overparametrization (i.e., the number of hidden units), such that the output of the algorithm will be compressible with high probability. To achieve this result, we make two main technical contributions: (i) we build on a recent study on stochastic analysis and prove a 'propagation of chaos' result with improved rates for a class of heavy-tailed stochastic differential equations, and (ii) we derive strong-error estimates for their Euler discretization. We finally illustrate our approach on experiments, where the results suggest that the proposed approach achieves compressibility with a slight compromise from the training and test error.
Due to their increasing spread, confidence in neural network predictions became more and more important. However, basic neural networks do not deliver certainty estimates or suffer from over or under confidence. Many researchers have been working on understanding and quantifying uncertainty in a neural network's prediction. As a result, different types and sources of uncertainty have been identified and a variety of approaches to measure and quantify uncertainty in neural networks have been proposed. This work gives a comprehensive overview of uncertainty estimation in neural networks, reviews recent advances in the field, highlights current challenges, and identifies potential research opportunities. It is intended to give anyone interested in uncertainty estimation in neural networks a broad overview and introduction, without presupposing prior knowledge in this field. A comprehensive introduction to the most crucial sources of uncertainty is given and their separation into reducible model uncertainty and not reducible data uncertainty is presented. The modeling of these uncertainties based on deterministic neural networks, Bayesian neural networks, ensemble of neural networks, and test-time data augmentation approaches is introduced and different branches of these fields as well as the latest developments are discussed. For a practical application, we discuss different measures of uncertainty, approaches for the calibration of neural networks and give an overview of existing baselines and implementations. Different examples from the wide spectrum of challenges in different fields give an idea of the needs and challenges regarding uncertainties in practical applications. Additionally, the practical limitations of current methods for mission- and safety-critical real world applications are discussed and an outlook on the next steps towards a broader usage of such methods is given.
Ensembles over neural network weights trained from different random initialization, known as deep ensembles, achieve state-of-the-art accuracy and calibration. The recently introduced batch ensembles provide a drop-in replacement that is more parameter efficient. In this paper, we design ensembles not only over weights, but over hyperparameters to improve the state of the art in both settings. For best performance independent of budget, we propose hyper-deep ensembles, a simple procedure that involves a random search over different hyperparameters, themselves stratified across multiple random initializations. Its strong performance highlights the benefit of combining models with both weight and hyperparameter diversity. We further propose a parameter efficient version, hyper-batch ensembles, which builds on the layer structure of batch ensembles and self-tuning networks. The computational and memory costs of our method are notably lower than typical ensembles. On image classification tasks, with MLP, LeNet, and Wide ResNet 28-10 architectures, our methodology improves upon both deep and batch ensembles.
Deep learning methods for graphs achieve remarkable performance on many node-level and graph-level prediction tasks. However, despite the proliferation of the methods and their success, prevailing Graph Neural Networks (GNNs) neglect subgraphs, rendering subgraph prediction tasks challenging to tackle in many impactful applications. Further, subgraph prediction tasks present several unique challenges, because subgraphs can have non-trivial internal topology, but also carry a notion of position and external connectivity information relative to the underlying graph in which they exist. Here, we introduce SUB-GNN, a subgraph neural network to learn disentangled subgraph representations. In particular, we propose a novel subgraph routing mechanism that propagates neural messages between the subgraph's components and randomly sampled anchor patches from the underlying graph, yielding highly accurate subgraph representations. SUB-GNN specifies three channels, each designed to capture a distinct aspect of subgraph structure, and we provide empirical evidence that the channels encode their intended properties. We design a series of new synthetic and real-world subgraph datasets. Empirical results for subgraph classification on eight datasets show that SUB-GNN achieves considerable performance gains, outperforming strong baseline methods, including node-level and graph-level GNNs, by 12.4% over the strongest baseline. SUB-GNN performs exceptionally well on challenging biomedical datasets when subgraphs have complex topology and even comprise multiple disconnected components.
Causal inference is a critical research topic across many domains, such as statistics, computer science, education, public policy and economics, for decades. Nowadays, estimating causal effect from observational data has become an appealing research direction owing to the large amount of available data and low budget requirement, compared with randomized controlled trials. Embraced with the rapidly developed machine learning area, various causal effect estimation methods for observational data have sprung up. In this survey, we provide a comprehensive review of causal inference methods under the potential outcome framework, one of the well known causal inference framework. The methods are divided into two categories depending on whether they require all three assumptions of the potential outcome framework or not. For each category, both the traditional statistical methods and the recent machine learning enhanced methods are discussed and compared. The plausible applications of these methods are also presented, including the applications in advertising, recommendation, medicine and so on. Moreover, the commonly used benchmark datasets as well as the open-source codes are also summarized, which facilitate researchers and practitioners to explore, evaluate and apply the causal inference methods.
Embedding models for deterministic Knowledge Graphs (KG) have been extensively studied, with the purpose of capturing latent semantic relations between entities and incorporating the structured knowledge into machine learning. However, there are many KGs that model uncertain knowledge, which typically model the inherent uncertainty of relations facts with a confidence score, and embedding such uncertain knowledge represents an unresolved challenge. The capturing of uncertain knowledge will benefit many knowledge-driven applications such as question answering and semantic search by providing more natural characterization of the knowledge. In this paper, we propose a novel uncertain KG embedding model UKGE, which aims to preserve both structural and uncertainty information of relation facts in the embedding space. Unlike previous models that characterize relation facts with binary classification techniques, UKGE learns embeddings according to the confidence scores of uncertain relation facts. To further enhance the precision of UKGE, we also introduce probabilistic soft logic to infer confidence scores for unseen relation facts during training. We propose and evaluate two variants of UKGE based on different learning objectives. Experiments are conducted on three real-world uncertain KGs via three tasks, i.e. confidence prediction, relation fact ranking, and relation fact classification. UKGE shows effectiveness in capturing uncertain knowledge by achieving promising results on these tasks, and consistently outperforms baselines on these tasks.
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