Ensemble Multi-Quantiles: Adaptively Flexible Distribution Prediction for Uncertainty Quantification
We propose a novel, succinct, and effective approach for distribution prediction to quantify uncertainty in machine learning. It incorporates adaptively flexible distribution prediction of $\mathbb{P}(\mathbf{y}|\mathbf{X}=x)$ in regression tasks. This conditional distribution's quantiles of probability levels spreading the interval $(0,1)$ are boosted by additive models which are designed by us with intuitions and interpretability. We seek an adaptive balance between the structural integrity and the flexibility for $\mathbb{P}(\mathbf{y}|\mathbf{X}=x)$, while Gaussian assumption results in a lack of flexibility for real data and highly flexible approaches (e.g., estimating the quantiles separately without a distribution structure) inevitably have drawbacks and may not lead to good generalization. This ensemble multi-quantiles approach called EMQ proposed by us is totally data-driven, and can gradually depart from Gaussian and discover the optimal conditional distribution in the boosting. On extensive regression tasks from UCI datasets, we show that EMQ achieves state-of-the-art performance comparing to many recent uncertainty quantification methods. Visualization results further illustrate the necessity and the merits of such an ensemble model.
相關內容
Suppose we have available individual data from an internal study and various types of summary statistics from relevant external studies. External summary statistics have been used as constraints on the internal data distribution, which promised to improve the statistical inference in the internal data; however, the additional use of external summary data may lead to paradoxical results: efficiency loss may occur if the uncertainty of summary statistics is not negligible and large estimation bias can emerge even if the bias of external summary statistics is small. We investigate these paradoxical results in a semiparametric framework. We establish the semiparametric efficiency bound for estimating a general functional of the internal data distribution, which is shown to be no larger than that using only internal data. We propose a data-fused efficient estimator that achieves this bound so that the efficiency paradox is resolved. Besides, a debiased estimator is further proposed which has selection consistency property by employing adaptive lasso penalty so that the resultant estimator can achieve the same asymptotic distribution as the oracle one that uses only unbiased summary statistics, which resolves the bias paradox. Simulations and application to a Helicobacter pylori infection dataset are used to illustrate the proposed methods.
In the realm of out-of-distribution generalization tasks, finetuning has risen as a key strategy. While the most focus has been on optimizing learning algorithms, our research highlights the influence of pre-trained model selection in finetuning on out-of-distribution performance and inference uncertainty. Balancing model size constraints of a single GPU, we examined the impact of varying pre-trained datasets and model parameters on performance metrics like accuracy and expected calibration error. Our findings underscore the significant influence of pre-trained model selection, showing marked performance improvements over algorithm choice. Larger models outperformed others, though the balance between memorization and true generalization merits further investigation. Ultimately, our research emphasizes the importance of pre-trained model selection for enhancing out-of-distribution generalization.
Inferring brain connectivity and structure \textit{in-vivo} requires accurate estimation of the orientation distribution function (ODF), which encodes key local tissue properties. However, estimating the ODF from diffusion MRI (dMRI) signals is a challenging inverse problem due to obstacles such as significant noise, high-dimensional parameter spaces, and sparse angular measurements. In this paper, we address these challenges by proposing a novel deep-learning based methodology for continuous estimation and uncertainty quantification of the spatially varying ODF field. We use a neural field (NF) to parameterize a random series representation of the latent ODFs, implicitly modeling the often ignored but valuable spatial correlation structures in the data, and thereby improving efficiency in sparse and noisy regimes. An analytic approximation to the posterior predictive distribution is derived which can be used to quantify the uncertainty in the ODF estimate at any spatial location, avoiding the need for expensive resampling-based approaches that are typically employed for this purpose. We present empirical evaluations on both synthetic and real in-vivo diffusion data, demonstrating the advantages of our method over existing approaches.
Unsupervised domain adaptation (UDA) has witnessed remarkable advancements in improving the accuracy of models for unlabeled target domains. However, the calibration of predictive uncertainty in the target domain, a crucial aspect of the safe deployment of UDA models, has received limited attention. The conventional in-domain calibration method, \textit{temperature scaling} (TempScal), encounters challenges due to domain distribution shifts and the absence of labeled target domain data. Recent approaches have employed importance-weighting techniques to estimate the target-optimal temperature based on re-weighted labeled source data. Nonetheless, these methods require source data and suffer from unreliable density estimates under severe domain shifts, rendering them unsuitable for source-free UDA settings. To overcome these limitations, we propose PseudoCal, a source-free calibration method that exclusively relies on unlabeled target data. Unlike previous approaches that treat UDA calibration as a \textit{covariate shift} problem, we consider it as an unsupervised calibration problem specific to the target domain. Motivated by the factorization of the negative log-likelihood (NLL) objective in TempScal, we generate a labeled pseudo-target set that captures the structure of the real target. By doing so, we transform the unsupervised calibration problem into a supervised one, enabling us to effectively address it using widely-used in-domain methods like TempScal. Finally, we thoroughly evaluate the calibration performance of PseudoCal by conducting extensive experiments on 10 UDA methods, considering both traditional UDA settings and recent source-free UDA scenarios. The experimental results consistently demonstrate the superior performance of PseudoCal, exhibiting significantly reduced calibration error compared to existing calibration methods.
Off-policy evaluation (OPE) aims to estimate the benefit of following a counterfactual sequence of actions, given data collected from executed sequences. However, existing OPE estimators often exhibit high bias and high variance in problems involving large, combinatorial action spaces. We investigate how to mitigate this issue using factored action spaces i.e. expressing each action as a combination of independent sub-actions from smaller action spaces. This approach facilitates a finer-grained analysis of how actions differ in their effects. In this work, we propose a new family of "decomposed" importance sampling (IS) estimators based on factored action spaces. Given certain assumptions on the underlying problem structure, we prove that the decomposed IS estimators have less variance than their original non-decomposed versions, while preserving the property of zero bias. Through simulations, we empirically verify our theoretical results, probing the validity of various assumptions. Provided with a technique that can derive the action space factorisation for a given problem, our work shows that OPE can be improved "for free" by utilising this inherent problem structure.
State-of-the-art models can perform well in controlled environments, but they often struggle when presented with out-of-distribution (OOD) examples, making OOD detection a critical component of NLP systems. In this paper, we focus on highlighting the limitations of existing approaches to OOD detection in NLP. Specifically, we evaluated eight OOD detection methods that are easily integrable into existing NLP systems and require no additional OOD data or model modifications. One of our contributions is providing a well-structured research environment that allows for full reproducibility of the results. Additionally, our analysis shows that existing OOD detection methods for NLP tasks are not yet sufficiently sensitive to capture all samples characterized by various types of distributional shifts. Particularly challenging testing scenarios arise in cases of background shift and randomly shuffled word order within in domain texts. This highlights the need for future work to develop more effective OOD detection approaches for the NLP problems, and our work provides a well-defined foundation for further research in this area.
Self-supervised learning (SSL) has proven effective in solving various problems by generating internal supervisory signals. Unsupervised anomaly detection, which faces the high cost of obtaining true labels, is an area that can greatly benefit from SSL. However, recent literature suggests that tuning the hyperparameters (HP) of data augmentation functions is crucial to the success of SSL-based anomaly detection (SSAD), yet a systematic method for doing so remains unknown. In this work, we propose DSV (Discordance and Separability Validation), an unsupervised validation loss to select high-performing detection models with effective augmentation HPs. DSV captures the alignment between an augmentation function and the anomaly-generating mechanism with surrogate losses, which approximate the discordance and separability of test data, respectively. As a result, the evaluation via DSV leads to selecting an effective SSAD model exhibiting better alignment, which results in high detection accuracy. We theoretically derive the degree of approximation conducted by the surrogate losses and empirically show that DSV outperforms a wide range of baselines on 21 real-world tasks.
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.
With the rapid increase of large-scale, real-world datasets, it becomes critical to address the problem of long-tailed data distribution (i.e., a few classes account for most of the data, while most classes are under-represented). Existing solutions typically adopt class re-balancing strategies such as re-sampling and re-weighting based on the number of observations for each class. In this work, we argue that as the number of samples increases, the additional benefit of a newly added data point will diminish. We introduce a novel theoretical framework to measure data overlap by associating with each sample a small neighboring region rather than a single point. The effective number of samples is defined as the volume of samples and can be calculated by a simple formula $(1-\beta^{n})/(1-\beta)$, where $n$ is the number of samples and $\beta \in [0,1)$ is a hyperparameter. We design a re-weighting scheme that uses the effective number of samples for each class to re-balance the loss, thereby yielding a class-balanced loss. Comprehensive experiments are conducted on artificially induced long-tailed CIFAR datasets and large-scale datasets including ImageNet and iNaturalist. Our results show that when trained with the proposed class-balanced loss, the network is able to achieve significant performance gains on long-tailed datasets.
Object detection typically assumes that training and test data are drawn from an identical distribution, which, however, does not always hold in practice. Such a distribution mismatch will lead to a significant performance drop. In this work, we aim to improve the cross-domain robustness of object detection. We tackle the domain shift on two levels: 1) the image-level shift, such as image style, illumination, etc, and 2) the instance-level shift, such as object appearance, size, etc. We build our approach based on the recent state-of-the-art Faster R-CNN model, and design two domain adaptation components, on image level and instance level, to reduce the domain discrepancy. The two domain adaptation components are based on H-divergence theory, and are implemented by learning a domain classifier in adversarial training manner. The domain classifiers on different levels are further reinforced with a consistency regularization to learn a domain-invariant region proposal network (RPN) in the Faster R-CNN model. We evaluate our newly proposed approach using multiple datasets including Cityscapes, KITTI, SIM10K, etc. The results demonstrate the effectiveness of our proposed approach for robust object detection in various domain shift scenarios.
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