arXiv subjects

Jakob Heiss

Publications and source records attributed to Jakob Heiss.

14 recordsLinked to original sources

arXiv2026

Implicit Regularization of Large Neural Networks via Mean-Field Formulation

We propose a mathematical framework to explain implicit regularization from early stopping during the training of overparametrized neural networks. In the mean-field limit, the parameter distribution evolves according to a gradient flow on the space of probability measures. We show that these dynamics admit an equivalent McKean-Vlasov stochastic control formulation through the corresponding Hamilton-Jacobi-Bellman (HJB) equation. The control viewpoint yields a Dynamic Programming Principle (DPP), which we use to define a new metric on probability measures. This metric can be viewed as a mean-field generalization of the control representation of the Wasserstein-2 distance, and it naturally appears as a regularization term selected by early stopping. We further obtain non-asymptotic bounds describing how the induced regularization depends on the stopping time.

math.OC↗

arXiv2026

JUCAL: Jointly Calibrating Aleatoric and Epistemic Uncertainty in Classification Tasks

We study post-calibration uncertainty for trained ensembles of classifiers. Specifically, we consider both aleatoric (label noise) and epistemic (model) uncertainty. Among the most popular and widely used calibration methods in classification are temperature scaling (i.e., pool-then-calibrate) and conformal methods. However, the main shortcoming of these calibration methods is that they do not balance the proportion of aleatoric and epistemic uncertainty. Not balancing these uncertainties can severely misrepresent predictive uncertainty, leading to overconfident predictions in some input regions while being underconfident in others. To address this shortcoming, we present a simple but powerful calibration algorithm Joint Uncertainty Calibration (JUCAL) that jointly calibrates aleatoric and epistemic uncertainty. JUCAL jointly calibrates two constants to weight and scale epistemic and aleatoric uncertainties by optimizing the negative log-likelihood (NLL) on the validation/calibration dataset. JUCAL can be applied to any trained ensemble of classifiers (e.g., transformers, CNNs, or tree-based methods), with minimal computational overhead, without requiring access to the models' internal parameters. We experimentally evaluate JUCAL on various text classification tasks, for ensembles of varying sizes and with different ensembling strategies. Our experiments show that JUCAL significantly outperforms SOTA calibration methods across all considered classification tasks, reducing NLL and predictive set size by up to 15% and 20%, respectively. Interestingly, even applying JUCAL to an ensemble of size 5 can outperform temperature-scaled ensembles of size up to 50 in terms of NLL and predictive set size, resulting in up to 10 times smaller inference costs. Thus, we propose JUCAL as a new go-to method for calibrating ensembles in classification.

stat.ML↗

arXiv2025

Revealing the temporal dynamics of antibiotic anomalies in the infant gut microbiome with neural jump ODEs

Detecting anomalies in irregularly sampled multi-variate time-series is challenging, especially in data-scarce settings. Here we introduce an anomaly detection framework for irregularly sampled time-series that leverages neural jump ordinary differential equations (NJODEs). The method infers conditional mean and variance trajectories in a fully path dependent way and computes anomaly scores. On synthetic data containing jump, drift, diffusion, and noise anomalies, the framework accurately identifies diverse deviations. Applied to infant gut microbiome trajectories, it delineates the magnitude and persistence of antibiotic-induced disruptions: revealing prolonged anomalies after second antibiotic courses, extended duration treatments, and exposures during the second year of life. We further demonstrate the predictive capabilities of the inferred anomaly scores in accurately predicting antibiotic events and outperforming diversity-based baselines. Our approach accommodates unevenly spaced longitudinal observations, adjusts for static and dynamic covariates, and provides a foundation for inferring microbial anomalies induced by perturbations, offering a translational opportunity to optimize intervention regimens by minimizing microbial disruptions.

stat.AP↗

arXiv2025

CLEAR: Calibrated Learning for Epistemic and Aleatoric Risk

Accurate uncertainty quantification is critical for reliable predictive modeling. Existing methods typically address either aleatoric uncertainty due to measurement noise or epistemic uncertainty resulting from limited data, but not both in a balanced manner. We propose CLEAR, a calibration method with two distinct parameters, $\gamma_1$ and $\gamma_2$, to combine the two uncertainty components and improve the conditional coverage of predictive intervals for regression tasks. CLEAR is compatible with any pair of aleatoric and epistemic estimators; we show how it can be used with (i) quantile regression for aleatoric uncertainty and (ii) ensembles drawn from the Predictability-Computability-Stability (PCS) framework for epistemic uncertainty. Across 17 diverse real-world datasets, CLEAR achieves an average improvement of 28.3\% and 17.5\% in the interval width compared to the two individually calibrated baselines while maintaining nominal coverage. Similar improvements are observed when applying CLEAR to Deep Ensembles (epistemic) and Simultaneous Quantile Regression (aleatoric). The benefits are especially evident in scenarios dominated by high aleatoric or epistemic uncertainty. Project page: https://unco3892.github.io/clear/

stat.ML↗

arXiv2024

Nonparametric Filtering, Estimation and Classification using Neural Jump ODEs

Neural Jump ODEs model the conditional expectation between observations by neural ODEs and jump at arrival of new observations. They have demonstrated effectiveness for fully data-driven online forecasting in settings with irregular and partial observations, operating under weak regularity assumptions. This work extends the framework to input-output systems, enabling direct applications in online filtering and classification. We establish theoretical convergence guarantees for this approach, providing a robust solution to $L^2$-optimal filtering. Empirical experiments highlight the model's superior performance over classical parametric methods, particularly in scenarios with complex underlying distributions. These results emphasise the approach's potential in time-sensitive domains such as finance and health monitoring, where real-time accuracy is crucial.

stat.ML↗

arXiv2024

Prices, Bids, Values: One ML-Powered Combinatorial Auction to Rule Them All

cs.GT↗

arXiv2024

Machine Learning-Powered Combinatorial Clock Auction

We study the design of iterative combinatorial auctions (ICAs). The main challenge in this domain is that the bundle space grows exponentially in the number of items. To address this, several papers have recently proposed machine learning (ML)-based preference elicitation algorithms that aim to elicit only the most important information from bidders. However, from a practical point of view, the main shortcoming of this prior work is that those designs elicit bidders' preferences via value queries (i.e., ``What is your value for the bundle $\{A,B\}$?''). In most real-world ICA domains, value queries are considered impractical, since they impose an unrealistically high cognitive burden on bidders, which is why they are not used in practice. In this paper, we address this shortcoming by designing an ML-powered combinatorial clock auction that elicits information from the bidders only via demand queries (i.e., ``At prices $p$, what is your most preferred bundle of items?''). We make two key technical contributions: First, we present a novel method for training an ML model on demand queries. Second, based on those trained ML models, we introduce an efficient method for determining the demand query with the highest clearing potential, for which we also provide a theoretical foundation. We experimentally evaluate our ML-based demand query mechanism in several spectrum auction domains and compare it against the most established real-world ICA: the combinatorial clock auction (CCA). Our mechanism significantly outperforms the CCA in terms of efficiency in all domains, it achieves higher efficiency in a significantly reduced number of rounds, and, using linear prices, it exhibits vastly higher clearing potential. Thus, with this paper we bridge the gap between research and practice and propose the first practical ML-powered ICA.

cs.GT↗

arXiv2024

Extending Path-Dependent NJ-ODEs to Noisy Observations and a Dependent Observation Framework

The Path-Dependent Neural Jump Ordinary Differential Equation (PD-NJ-ODE) is a model for predicting continuous-time stochastic processes with irregular and incomplete observations. In particular, the method learns optimal forecasts given irregularly sampled time series of incomplete past observations. So far the process itself and the coordinate-wise observation times were assumed to be independent and observations were assumed to be noiseless. In this work we discuss two extensions to lift these restrictions and provide theoretical guarantees as well as empirical examples for them. In particular, we can lift the assumption of independence by extending the theory to much more realistic settings of conditional independence without any need to change the algorithm. Moreover, we introduce a new loss function, which allows us to deal with noisy observations and explain why the previously used loss function did not lead to a consistent estimator.

stat.ML↗

arXiv2023

How Implicit Regularization of ReLU Neural Networks Characterizes the Learned Function -- Part I: the 1-D Case of Two Layers with Random First Layer

In this paper, we consider one dimensional (shallow) ReLU neural networks in which weights are chosen randomly and only the terminal layer is trained. First, we mathematically show that for such networks L2-regularized regression corresponds in function space to regularizing the estimate's second derivative for fairly general loss functionals. For least squares regression, we show that the trained network converges to the smooth spline interpolation of the training data as the number of hidden nodes tends to infinity. Moreover, we derive a novel correspondence between the early stopped gradient descent (without any explicit regularization of the weights) and the smoothing spline regression.

cs.LG↗

arXiv2023

How (Implicit) Regularization of ReLU Neural Networks Characterizes the Learned Function -- Part II: the Multi-D Case of Two Layers with Random First Layer

Randomized neural networks (randomized NNs), where only the terminal layer's weights are optimized constitute a powerful model class to reduce computational time in training the neural network model. At the same time, these models generalize surprisingly well in various regression and classification tasks. In this paper, we give an exact macroscopic characterization (i.e., a characterization in function space) of the generalization behavior of randomized, shallow NNs with ReLU activation (RSNs). We show that RSNs correspond to a generalized additive model (GAM)-typed regression in which infinitely many directions are considered: the infinite generalized additive model (IGAM). The IGAM is formalized as solution to an optimization problem in function space for a specific regularization functional and a fairly general loss. This work is an extension to multivariate NNs of prior work, where we showed how wide RSNs with ReLU activation behave like spline regression under certain conditions and if the input is one-dimensional.

cs.LG↗

arXiv2023

Bayesian Optimization-based Combinatorial Assignment

We study the combinatorial assignment domain, which includes combinatorial auctions and course allocation. The main challenge in this domain is that the bundle space grows exponentially in the number of items. To address this, several papers have recently proposed machine learning-based preference elicitation algorithms that aim to elicit only the most important information from agents. However, the main shortcoming of this prior work is that it does not model a mechanism's uncertainty over values for not yet elicited bundles. In this paper, we address this shortcoming by presenting a Bayesian optimization-based combinatorial assignment (BOCA) mechanism. Our key technical contribution is to integrate a method for capturing model uncertainty into an iterative combinatorial auction mechanism. Concretely, we design a new method for estimating an upper uncertainty bound that can be used to define an acquisition function to determine the next query to the agents. This enables the mechanism to properly explore (and not just exploit) the bundle space during its preference elicitation phase. We run computational experiments in several spectrum auction domains to evaluate BOCA's performance. Our results show that BOCA achieves higher allocative efficiency than state-of-the-art approaches.

cs.LG↗

arXiv2023

NOMU: Neural Optimization-based Model Uncertainty

We study methods for estimating model uncertainty for neural networks (NNs) in regression. To isolate the effect of model uncertainty, we focus on a noiseless setting with scarce training data. We introduce five important desiderata regarding model uncertainty that any method should satisfy. However, we find that established benchmarks often fail to reliably capture some of these desiderata, even those that are required by Bayesian theory. To address this, we introduce a new approach for capturing model uncertainty for NNs, which we call Neural Optimization-based Model Uncertainty (NOMU). The main idea of NOMU is to design a network architecture consisting of two connected sub-NNs, one for model prediction and one for model uncertainty, and to train it using a carefully-designed loss function. Importantly, our design enforces that NOMU satisfies our five desiderata. Due to its modular architecture, NOMU can provide model uncertainty for any given (previously trained) NN if given access to its training data. We evaluate NOMU in various regressions tasks and noiseless Bayesian optimization (BO) with costly evaluations. In regression, NOMU performs at least as well as state-of-the-art methods. In BO, NOMU even outperforms all considered benchmarks.

cs.LG↗

arXiv2023

Monotone-Value Neural Networks: Exploiting Preference Monotonicity in Combinatorial Assignment

Many important resource allocation problems involve the combinatorial assignment of items, e.g., auctions or course allocation. Because the bundle space grows exponentially in the number of items, preference elicitation is a key challenge in these domains. Recently, researchers have proposed ML-based mechanisms that outperform traditional mechanisms while reducing preference elicitation costs for agents. However, one major shortcoming of the ML algorithms that were used is their disregard of important prior knowledge about agents' preferences. To address this, we introduce monotone-value neural networks (MVNNs), which are designed to capture combinatorial valuations, while enforcing monotonicity and normality. On a technical level, we prove that our MVNNs are universal in the class of monotone and normalized value functions, and we provide a mixed-integer linear program (MILP) formulation to make solving MVNN-based winner determination problems (WDPs) practically feasible. We evaluate our MVNNs experimentally in spectrum auction domains. Our results show that MVNNs improve the prediction performance, they yield state-of-the-art allocative efficiency in the auction, and they also reduce the run-time of the WDPs. Our code is available on GitHub: https://github.com/marketdesignresearch/MVNN.

cs.GT↗

arXiv2022

How Infinitely Wide Neural Networks Can Benefit from Multi-task Learning -- an Exact Macroscopic Characterization

In practice, multi-task learning (through learning features shared among tasks) is an essential property of deep neural networks (NNs). While infinite-width limits of NNs can provide good intuition for their generalization behavior, the well-known infinite-width limits of NNs in the literature (e.g., neural tangent kernels) assume specific settings in which wide ReLU-NNs behave like shallow Gaussian Processes with a fixed kernel. Consequently, in such settings, these NNs lose their ability to benefit from multi-task learning in the infinite-width limit. In contrast, we prove that optimizing wide ReLU neural networks with at least one hidden layer using L2-regularization on the parameters promotes multi-task learning due to representation-learning - also in the limiting regime where the network width tends to infinity. We present an exact quantitative characterization of this infinite width limit in an appropriate function space that neatly describes multi-task learning.

cs.LG↗