Accurate estimation of aleatoric and epistemic uncertainty is crucial to build safe and reliable systems. Traditional approaches, such as dropout and ensemble methods, estimate uncertainty by sampling probability predictions from different submodels, which leads to slow uncertainty estimation at inference time. Recent works address this drawback by directly predicting parameters of prior distributions over the probability predictions with a neural network. While this approach has demonstrated accurate uncertainty estimation, it requires defining arbitrary target parameters for in-distribution data and makes the unrealistic assumption that out-of-distribution (OOD) data is known at training time. In this work we propose the Posterior Network (PostNet), which uses Normalizing Flows to predict an individual closed-form posterior distribution over predicted probabilites for any input sample. The posterior distributions learned by PostNet accurately reflect uncertainty for in-and out-of-distribution data -- without requiring access to OOD data at training time. PostNet achieves state-of-the art results in OOD detection and in uncertainty calibration under dataset shifts.

Machine learning approaches for image classification have led to impressive advances in that field. For example, convolutional neural networks are able to achieve remarkable image classification accuracy across a wide range of applications in industry, defense, and other areas. While these machine learning models boast impressive accuracy, a related concern is how to assess and maintain calibration in the predictions these models make. A classification model is said to be well calibrated if its predicted probabilities correspond with the rates events actually occur. While there are many available methods to assess machine learning calibration and recalibrate faulty predictions, less effort has been spent on developing approaches that continually monitor predictive models for potential loss of calibration as time passes. We propose a cumulative sum-based approach with dynamic limits that enable detection of miscalibration in both traditional process monitoring and concept drift applications. This enables early detection of operational context changes that impact image classification performance in the field. The proposed chart can be used broadly in any situation where the user needs to monitor probability predictions over time for potential lapses in calibration. Importantly, our method operates on probability predictions and event outcomes and does not require under-the-hood access to the machine learning model.

This paper studies theoretically and empirically a method of turning machine-learning algorithms into probabilistic predictors that automatically enjoys a property of validity (perfect calibration) and is computationally efficient. The price to pay for perfect calibration is that these probabilistic predictors produce imprecise (in practice, almost precise for large data sets) probabilities. When these imprecise probabilities are merged into precise probabilities, the resulting predictors, while losing the theoretical property of perfect calibration, are consistently more accurate than the existing methods in empirical studies.

Learning to compute, the ability to model the functional behavior of a computational graph, is a fundamental challenge for graph representation learning. Yet, the dominant paradigm is architecturally mismatched for this task. This flawed assumption, central to mainstream message passing neural networks (MPNNs) and their conventional Transformer-based counterparts, prevents models from capturing the position-aware, hierarchical nature of computation. To resolve this, we introduce \textbf{TRACE}, a new paradigm built on an architecturally sound backbone and a principled learning objective. First, TRACE employs a Hierarchical Transformer that mirrors the step-by-step flow of computation, providing a faithful architectural backbone that replaces the flawed permutation-invariant aggregation. Second, we introduce \textbf{function shift learning}, a novel objective that decouples the learning problem. Instead of predicting the complex global function directly, our model is trained to predict only the \textit{function shift}, the discrepancy between the true global function and a simple local approximation that assumes input independence. We validate this paradigm on electronic circuits, one of the most complex and economically critical classes of computational graphs. Across a comprehensive suite of benchmarks, TRACE substantially outperforms all prior architectures. These results demonstrate that our architecturally-aligned backbone and decoupled learning objective form a more robust paradigm for the fundamental challenge of learning to compute on graphs.

Point processes are widely used statistical models for uncovering the temporal patterns in dependent event data. In many applications, the event time cannot be observed exactly, calling for the incorporation of time uncertainty into the modeling of point process data. In this work, we introduce a framework to model time-uncertain point processes possibly on a network. We start by deriving the formulation in the continuous-time setting under a few assumptions motivated by application scenarios. After imposing a time grid, we obtain a discrete-time model that facilitates inference and can be computed by first-order optimization methods such as Gradient Descent or Variation inequality (VI) using batch-based Stochastic Gradient Descent (SGD). The parameter recovery guarantee is proved for VI inference at an $O(1/k)$ convergence rate using $k$ SGD steps. Our framework handles non-stationary processes by modeling the inference kernel as a matrix (or tensor on a network) and it covers the stationary process, such as the classical Hawkes process, as a special case. We experimentally show that the proposed approach outperforms previous General Linear model (GLM) baselines on simulated and real data and reveals meaningful causal relations on a Sepsis-associated Derangements dataset.

Binary classification is a fundamental task in machine learning and data science, with applications spanning numerous domains, including spam detection, medical diagnostics, image recognition, credit scoring. The goal is to predict a binary outcome--typically labeled as 0 or 1--based on a set of input features. Various machine learning algorithms, such as logistic regression (LR), k-nearest neighbors (kNN), support vector machines (SVM), and neural network (NN), are commonly employed for binary classification tasks. These algorithms can be mainly divided into two categories: those with interpretability, which are convenient for analysis and control (e.g., LR); and those without interpretability but with potentially good classification performance (e.g., NN). Ensemble learning, a powerful technique in predictive modeling, has gained widespread recognition for its ability to improve model performance by combining the strengths of multiple learning algorithms [1]. Among ensemble methods, stacking stands out by integrating the predictions of diverse base models (different learning algorithms) through a meta-model, resulting in enhanced prediction accuracy compared to only using the best base model [2]. Stacking has demonstrated significant applications in classification problems such as network intrusion detection [3, 4], cancer type classification [5], credit lending [6], and protein-protein binding affinity prediction [7].

Accurate estimation of aleatoric and epistemic uncertainty is crucial to build safe and reliable systems. Traditional approaches, such as dropout and ensemble methods, estimate uncertainty by sampling probability predictions from different submodels, which leads to slow uncertainty estimation at inference time. Recent works address this drawback by directly predicting parameters of prior distributions over the probability predictions with a neural network. While this approach has demonstrated accurate uncertainty estimation, it requires defining arbitrary target parameters for in-distribution data and makes the unrealistic assumption that out-of-distribution (OOD) data is known at training time. In this work we propose the Posterior Network (PostNet), which uses Normalizing Flows to predict an individual closed-form posterior distribution over predicted probabilites for any input sample.

This paper studies theoretically and empirically a method of turning machinelearning algorithms into probabilistic predictors that automatically enjoys a property of validity (perfect calibration) and is computationally efficient. The price to pay for perfect calibration is that these probabilistic predictors produce imprecise (in practice, almost precise for large data sets) probabilities. When these imprecise probabilities are merged into precise probabilities, the resulting predictors, while losing the theoretical property of perfect calibration, are consistently more accurate than the existing methods in empirical studies.

The prediction accuracy of machine learning methods is steadily increasing, but the calibration of their uncertainty predictions poses a significant challenge. Numerous works focus on obtaining well-calibrated predictive models, but less is known about reliably assessing model calibration. This limits our ability to know when algorithms for improving calibration have a real effect, and when their improvements are merely artifacts due to random noise in finite datasets. In this work, we consider detecting mis-calibration of predictive models using a finite validation dataset as a hypothesis testing problem. The null hypothesis is that the predictive model is calibrated, while the alternative hypothesis is that the deviation from calibration is sufficiently large. We find that detecting mis-calibration is only possible when the conditional probabilities of the classes are sufficiently smooth functions of the predictions. When the conditional class probabilities are H\"older continuous, we propose T-Cal, a minimax optimal test for calibration based on a debiased plug-in estimator of the $\ell_2$-Expected Calibration Error (ECE). We further propose Adaptive T-Cal, a version that is adaptive to unknown smoothness. We verify our theoretical findings with a broad range of experiments, including with several popular deep neural net architectures and several standard post-hoc calibration methods. T-Cal is a practical general-purpose tool, which -- combined with classical tests for discrete-valued predictors -- can be used to test the calibration of virtually any probabilistic classification method.

Machine learning models have become increasingly popular for predicting the results of soccer matches, however, the lack of publicly-available benchmark datasets has made model evaluation challenging. The 2023 Soccer Prediction Challenge required the prediction of match results first in terms of the exact goals scored by each team, and second, in terms of the probabilities for a win, draw, and loss. The original training set of matches and features, which was provided for the competition, was augmented with additional matches that were played between 4 April and 13 April 2023, representing the period after which the training set ended, but prior to the first matches that were to be predicted (upon which the performance was evaluated). A CatBoost model was employed using pi-ratings as the features, which were initially identified as the optimal choice for calculating the win/draw/loss probabilities. Notably, deep learning models have frequently been disregarded in this particular task. Therefore, in this study, we aimed to assess the performance of a deep learning model and determine the optimal feature set for a gradient-boosted tree model. The model was trained using the most recent five years of data, and three training and validation sets were used in a hyperparameter grid search. The results from the validation sets show that our model had strong performance and stability compared to previously published models from the 2017 Soccer Prediction Challenge for win/draw/loss prediction.