Reliably estimating the uncertainty of a prediction throughout the model lifecycle is crucial in many safety-critical applications. The most common way to measure this uncertainty is via the predicted confidence. While this tends to work well for in-domain samples, these estimates are unreliable under domain drift and restricted to classification. Alternatively, proper scores can be used for most predictive tasks but a bias-variance decomposition for model uncertainty does not exist in the current literature. In this work we introduce a general bias-variance decomposition for proper scores, giving rise to the Bregman Information as the variance term. We discover how exponential families and the classification log-likelihood are special cases and provide novel formulations. Surprisingly, we can express the classification case purely in the logit space. We showcase the practical relevance of this decomposition on several downstream tasks, including model ensembles and confidence regions. Further, we demonstrate how different approximations of the instance-level Bregman Information allow reliable out-of-distribution detection for all degrees of domain drift.
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This paper studies the high-dimensional quantile regression problem under the transfer learning framework, where possibly related source datasets are available to make improvements on the estimation or prediction based solely on the target data. In the oracle case with known transferable sources, a smoothed two-step transfer learning algorithm based on convolution smoothing is proposed and the L1/L2 estimation error bounds of the corresponding estimator are also established. To avoid including non-informative sources, we propose to select the transferable sources adaptively and establish its selection consistency under regular conditions. Monte Carlo simulations as well as an empirical analysis of gene expression data demonstrate the effectiveness of the proposed procedure.
Variance-based global sensitivity analysis (GSA) can provide a wealth of information when applied to complex models. A well-known Achilles' heel of this approach is its computational cost which often renders it unfeasible in practice. An appealing alternative is to analyze instead the sensitivity of a surrogate model with the goal of lowering computational costs while maintaining sufficient accuracy. Should a surrogate be "simple" enough to be amenable to the analytical calculations of its Sobol' indices, the cost of GSA is essentially reduced to the construction of the surrogate. We propose a new class of sparse weight Extreme Learning Machines (SW-ELMs) which, when considered as surrogates in the context of GSA, admit analytical formulas for their Sobol' indices and, unlike the standard ELMs, yield accurate approximations of these indices. The effectiveness of this approach is illustrated through both traditional benchmarks in the field and on a chemical reaction network.
Bayesian neural networks (BNNs) have recently regained a significant amount of attention in the deep learning community due to the development of scalable approximate Bayesian inference techniques. There are several advantages of using a Bayesian approach: Parameter and prediction uncertainties become easily available, facilitating rigorous statistical analysis. Furthermore, prior knowledge can be incorporated. However, so far, there have been no scalable techniques capable of combining both structural and parameter uncertainty. In this paper, we apply the concept of model uncertainty as a framework for structural learning in BNNs and hence make inference in the joint space of structures/models and parameters. Moreover, we suggest an adaptation of a scalable variational inference approach with reparametrization of marginal inclusion probabilities to incorporate the model space constraints. Experimental results on a range of benchmark datasets show that we obtain comparable accuracy results with the competing models, but based on methods that are much more sparse than ordinary BNNs.
This paper describes a methodology for learning flight control systems from human demonstrations and interventions while considering the estimated uncertainty in the learned models. The proposed approach uses human demonstrations to train an initial model via imitation learning and then iteratively, improve its performance by using real-time human interventions. The aim of the interventions is to correct undesired behaviors and adapt the model to changes in the task dynamics. The learned model uncertainty is estimated in real-time via Monte Carlo Dropout and the human supervisor is cued for intervention via an audiovisual signal when this uncertainty exceeds a predefined threshold. This proposed approach is validated in an autonomous quadrotor landing task on both fixed and moving platforms. It is shown that with this algorithm, a human can rapidly teach a flight task to an unmanned aerial vehicle via demonstrating expert trajectories and then adapt the learned model by intervening when the learned controller performs any undesired maneuver, the task changes, and/or the model uncertainty exceeds a threshold
Motivated by a recent literature on the double-descent phenomenon in machine learning, we consider highly over-parametrized models in causal inference, including synthetic control with many control units. In such models, there may be so many free parameters that the model fits the training data perfectly. As a motivating example, we first investigate high-dimensional linear regression for imputing wage data, where we find that models with many more covariates than sample size can outperform simple ones. As our main contribution, we document the performance of high-dimensional synthetic control estimators with many control units. We find that adding control units can help improve imputation performance even beyond the point where the pre-treatment fit is perfect. We then provide a unified theoretical perspective on the performance of these high-dimensional models. Specifically, we show that more complex models can be interpreted as model-averaging estimators over simpler ones, which we link to an improvement in average performance. This perspective yields concrete insights into the use of synthetic control when control units are many relative to the number of pre-treatment periods.
Theoretical studies on transfer learning or domain adaptation have so far focused on situations with a known hypothesis class or model; however in practice, some amount of model selection is usually involved, often appearing under the umbrella term of hyperparameter-tuning: for example, one may think of the problem of tuning for the right neural network architecture towards a target task, while leveraging data from a related source task. Now, in addition to the usual tradeoffs on approximation vs estimation errors involved in model selection, this problem brings in a new complexity term, namely, the transfer distance between source and target distributions, which is known to vary with the choice of hypothesis class. We present a first study of this problem, focusing on classification; in particular, the analysis reveals some remarkable phenomena: adaptive rates, i.e., those achievable with no distributional information, can be arbitrarily slower than oracle rates, i.e., when given knowledge on distances.
Dense retrieval models use bi-encoder network architectures for learning query and document representations. These representations are often in the form of a vector representation and their similarities are often computed using the dot product function. In this paper, we propose a new representation learning framework for dense retrieval. Instead of learning a vector for each query and document, our framework learns a multivariate distribution and uses negative multivariate KL divergence to compute the similarity between distributions. For simplicity and efficiency reasons, we assume that the distributions are multivariate normals and then train large language models to produce mean and variance vectors for these distributions. We provide a theoretical foundation for the proposed framework and show that it can be seamlessly integrated into the existing approximate nearest neighbor algorithms to perform retrieval efficiently. We conduct an extensive suite of experiments on a wide range of datasets, and demonstrate significant improvements compared to competitive dense retrieval models.
Researchers have proposed several approaches for neural network (NN) based uncertainty quantification (UQ). However, most of the approaches are developed considering strong assumptions. Uncertainty quantification algorithms often perform poorly in an input domain and the reason for poor performance remains unknown. Therefore, we present a neural network training method that considers similar samples with sensitivity awareness in this paper. In the proposed NN training method for UQ, first, we train a shallow NN for the point prediction. Then, we compute the absolute differences between prediction and targets and train another NN for predicting those absolute differences or absolute errors. Domains with high average absolute errors represent a high uncertainty. In the next step, we select each sample in the training set one by one and compute both prediction and error sensitivities. Then we select similar samples with sensitivity consideration and save indexes of similar samples. The ranges of an input parameter become narrower when the output is highly sensitive to that parameter. After that, we construct initial uncertainty bounds (UB) by considering the distribution of sensitivity aware similar samples. Prediction intervals (PIs) from initial uncertainty bounds are larger and cover more samples than required. Therefore, we train bound correction NN. As following all the steps for finding UB for each sample requires a lot of computation and memory access, we train a UB computation NN. The UB computation NN takes an input sample and provides an uncertainty bound. The UB computation NN is the final product of the proposed approach. Scripts of the proposed method are available in the following GitHub repository: github.com/dipuk0506/UQ
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.
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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