ML-supported decisions, such as ordering tests or determining preventive custody, often involve binary classification based on probabilistic forecasts. Evaluation frameworks for such forecasts typically consider whether to prioritize independent-decision metrics (e.g., Accuracy) or top-K metrics (e.g., Precision@K), and whether to focus on fixed thresholds or threshold-agnostic measures like AUC-ROC. We highlight that a consequentialist perspective, long advocated by decision theorists, should naturally favor evaluations that support independent decisions using a mixture of thresholds given their prevalence, such as Brier scores and Log loss. However, our empirical analysis reveals a strong preference for top-K metrics or fixed thresholds in evaluations at major conferences like ICML, FAccT, and CHIL. To address this gap, we use this decision-theoretic framework to map evaluation metrics to their optimal use cases, along with a Python package, briertools, to promote the broader adoption of Brier scores. In doing so, we also uncover new theoretical connections, including a reconciliation between the Brier Score and Decision Curve Analysis, which clarifies and responds to a longstanding critique by (Assel, et al. 2017) regarding the clinical utility of proper scoring rules.

Support Vector Machine (SVM) is a popular supervised classification model that works by first finding the margin boundaries for the training data classes and then calculating the decision boundary, which is then used to classify the test data. This study demonstrates limitations of traditional support vector classification which uses cartesian coordinate geometry to find the margin and decision boundaries in an input space using only a few support vectors, without considering data variance and correlation. Subsequently, the study proposes a new Cholesky Kernel that adjusts for the effects of variance-covariance structure of the data in the decision boundary equation and margin calculations. The study demonstrates that SVM model is valid only in the Euclidean space, and the Cholesky kernel obtained by decomposing covariance matrix acts as a transformation matrix, which when applied on the original data transforms the data from the input space to the Euclidean space. The effectiveness of the Cholesky kernel based SVM classifier is demonstrated by classifying the Wisconsin Breast Cancer (Diagnostic) Dataset and comparing with traditional SVM approaches. The Cholesky kernel based SVM model shows marked improvement in the precision, recall and F1 scores compared to linear and other kernel SVMs.

We revisit the problem of estimating $k$ linear regressors with self-selection bias in $d$ dimensions with the maximum selection criterion, as introduced by Cherapanamjeri, Daskalakis, Ilyas, and Zampetakis [CDIZ23, STOC'23]. Our main result is a $\operatorname{poly}(d,k,1/\varepsilon) + {k}^{O(k)}$ time algorithm for this problem, which yields an improvement in the running time of the algorithms of [CDIZ23] and [GM24, arXiv]. We achieve this by providing the first local convergence algorithm for self-selection, thus resolving the main open question of [CDIZ23]. To obtain this algorithm, we reduce self-selection to a seemingly unrelated statistical problem called coarsening. Coarsening occurs when one does not observe the exact value of the sample but only some set (a subset of the sample space) that contains the exact value. Inference from coarse samples arises in various real-world applications due to rounding by humans and algorithms, limited precision of instruments, and lag in multi-agent systems. Our reduction to coarsening is intuitive and relies on the geometry of the self-selection problem, which enables us to bypass the limitations of previous analytic approaches. To demonstrate its applicability, we provide a local convergence algorithm for linear regression under another self-selection criterion, which is related to second-price auction data. Further, we give the first polynomial time local convergence algorithm for coarse Gaussian mean estimation given samples generated from a convex partition. Previously, only a sample-efficient algorithm was known due to Fotakis, Kalavasis, Kontonis, and Tzamos [FKKT21, COLT'21].

Recently, linear regression models incorporating an optimal transport (OT) loss have been explored for applications such as supervised unmixing of spectra, music transcription, and mass spectrometry. However, these task-specific approaches often do not generalize readily to a broader class of linear models. In this work, we propose a novel algorithmic framework for solving a general class of non-negative linear regression models with an entropy-regularized OT datafit term, based on Sinkhorn-like scaling iterations. Our framework accommodates convex penalty functions on the weights (e.g. squared-$\ell_2$ and $\ell_1$ norms), and admits additional convex loss terms between the transported marginal and target distribution (e.g. squared error or total variation). We derive simple multiplicative updates for common penalty and datafit terms. This method is suitable for large-scale problems due to its simplicity of implementation and straightforward parallelization.

We explore an explicit link between stochastic gradient descent using common batching strategies and splitting methods for ordinary differential equations. From this perspective, we introduce a new minibatching strategy (called Symmetric Minibatching Strategy) for stochastic gradient optimisation which shows greatly reduced stochastic gradient bias (from $\mathcal{O}(h^2)$ to $\mathcal{O}(h^4)$ in the optimiser stepsize $h$), when combined with momentum-based optimisers. We justify why momentum is needed to obtain the improved performance using the theory of backward analysis for splitting integrators and provide a detailed analytic computation of the stochastic gradient bias on a simple example. Further, we provide improved convergence guarantees for this new minibatching strategy using Lyapunov techniques that show reduced stochastic gradient bias for a fixed stepsize (or learning rate) over the class of strongly-convex and smooth objective functions. Via the same techniques we also improve the known results for the Random Reshuffling strategy for stochastic gradient descent methods with momentum. We argue that this also leads to a faster convergence rate when considering a decreasing stepsize schedule. Both the reduced bias and efficacy of decreasing stepsizes are demonstrated numerically on several motivating examples.

While most modern machine learning methods offer speed and accuracy, few promise interpretability or explainability -- two key features necessary for highly sensitive industries, like medicine, finance, and engineering. Using eight datasets representative of one especially sensitive industry, nuclear power, this work compares a traditional feedforward neural network (FNN) to a Kolmogorov-Arnold Network (KAN). We consider not only model performance and accuracy, but also interpretability through model architecture and explainability through a post-hoc SHAP analysis. In terms of accuracy, we find KANs and FNNs comparable across all datasets, when output dimensionality is limited. KANs, which transform into symbolic equations after training, yield perfectly interpretable models while FNNs remain black-boxes. Finally, using the post-hoc explainability results from Kernel SHAP, we find that KANs learn real, physical relations from experimental data, while FNNs simply produce statistically accurate results. Overall, this analysis finds KANs a promising alternative to traditional machine learning methods, particularly in applications requiring both accuracy and comprehensibility.

In this work, we propose a novel particle-based variational inference (ParVI) method that accelerates the EVI-Im, proposed in Ref. [41]. Inspired by energy quadratization (EQ) and operator splitting techniques for gradient flows, our approach efficiently drives particles towards the target distribution. Unlike EVI-Im, which employs the implicit Euler method to solve variational-preserving particle dynamics for minimizing the KL divergence, derived using a "discretize-then-variational" approach, the proposed algorithm avoids repeated evaluation of inter-particle interaction terms, significantly reducing computational cost. The framework is also extensible to other gradient-based sampling techniques. Through several numerical experiments, we demonstrate that our method outperforms existing ParVI approaches in efficiency, robustness, and accuracy.

Operator learning has emerged as a powerful tool in scientific computing for approximating mappings between infinite-dimensional function spaces. A primary application of operator learning is the development of surrogate models for the solution operators of partial differential equations (PDEs). These methods can also be used to develop black-box simulators to model system behavior from experimental data, even without a known mathematical model. In this article, we begin by formalizing operator learning as a function-to-function regression problem and review some recent developments in the field. We also discuss PDE-specific operator learning, outlining strategies for incorporating physical and mathematical constraints into architecture design and training processes. Finally, we end by highlighting key future directions such as active data collection and the development of rigorous uncertainty quantification frameworks.

Department of Decision Sciences, Bocconi Institute for Data Science and Analytics, Bocconi University, Milan Abstract Accurate tuning of hyperparameters is crucial to ensure that models can generalise effectively across different settings. We construct a variational approximation to a hierarchical Bayes procedure, and derive upper bounds for the contraction rate of the variational posterior in an abstract setting. The theory is applied to various Gaussian process priors and variational classes, resulting in minimax optimal rates. Our theoretical results are accompanied with numerical analysis both on synthetic and real world data sets. Keywords: variational inference, Bayesian model selection, Gaussian processes, nonparametric regression, adaptation, posterior contraction rates 1 Introduction A core challenge in Bayesian statistics is scalability, i.e. the computation of the posterior for large sample sizes. Variational Bayes approximation is a standard approach to speed up inference. Variational posteriors are random probability measures that minimise the Kullback-Leibler divergence between a suitable class of distributions and the otherwise hard to compute posterior. Typically, the variational class of distributions over which the optimisation takes place does not contain the original posterior, hence the variational procedure can be viewed as a projection onto this class. The projected variational distribution then approximates the posterior. During the approximation procedure one inevitably loses information and hence it is important to characterize the accuracy of the approach. Despite the wide use of variational approximations, their theoretical underpinning started to emerge only recently, see for instance Alquier and Ridgway (2020); Yang et al. (2020); Zhang and Gao (2020a); Ray and Szab o (2022). In a Bayesian procedure, the choice of prior reflects the presumed properties of the unknown parameter. In comparison to regular parametric models, where in view of the Bernstein-von Mises theorem the posterior is asymptotically normal, the prior plays a crucial role in the asymptotic behaviour of the posterior. In fact, the large-sample behaviour of the posterior typically depends intricately on the choice of prior hyperparam-eters, so it is vital that these are tuned correctly. The two classical approaches are hierarchical and empirical Bayes methods.

Complex systems with intricate causal dependencies challenge accurate prediction. Effective modeling requires precise physical process representation, integration of interdependent factors, and incorporation of multi-resolution observational data. These systems manifest in both static scenarios with instantaneous causal chains and temporal scenarios with evolving dynamics, complicating modeling efforts. Current methods struggle to simultaneously handle varying resolutions, capture physical relationships, model causal dependencies, and incorporate temporal dynamics, especially with inconsistently sampled data from diverse sources. We introduce Temporal-SVGDM: Score-based Variational Graphical Diffusion Model for Multi-resolution observations. Our framework constructs individual SDEs for each variable at its native resolution, then couples these SDEs through a causal score mechanism where parent nodes inform child nodes' evolution. This enables unified modeling of both immediate causal effects in static scenarios and evolving dependencies in temporal scenarios. In temporal models, state representations are processed through a sequence prediction model to predict future states based on historical patterns and causal relationships. Experiments on real-world datasets demonstrate improved prediction accuracy and causal understanding compared to existing methods, with robust performance under varying levels of background knowledge. Our model exhibits graceful degradation across different disaster types, successfully handling both static earthquake scenarios and temporal hurricane and wildfire scenarios, while maintaining superior performance even with limited data.