In recent years, there has been growing attention to interpretable machine learning models which can give explanatory insights on their behaviour. Thanks to their interpretability, decision trees have been intensively studied for classification tasks and, due to the remarkable advances in mixed integer programming (MIP), various approaches have been proposed to formulate the problem of training an Optimal Classification Tree (OCT) as a MIP model. We present a novel mixed integer quadratic formulation for the OCT problem, which exploits the generalization capabilities of Support Vector Machines for binary classification. Our model, denoted as Margin Optimal Classification Tree (MARGOT), encompasses maximum margin multivariate hyperplanes nested in a binary tree structure. To enhance the interpretability of our approach, we analyse two alternative versions of MARGOT, which include feature selection constraints inducing sparsity of the hyperplanes' coefficients. First, MARGOT has been tested on non-linearly separable synthetic datasets in a 2-dimensional feature space to provide a graphical representation of the maximum margin approach. Finally, the proposed models have been tested on benchmark datasets from the UCI repository. The MARGOT formulation turns out to be easier to solve than other OCT approaches, and the generated tree better generalizes on new observations. The two interpretable versions effectively select the most relevant features, maintaining good prediction quality.

Modern time series data often display complex nonlinear dependencies along with irregular regime-switching behaviors. These features present technical challenges in modeling, inference, and in offering insightful understanding into the underlying stochastic phenomena. To tackle these challenges, we introduce a novel modeling framework known as the Deep Switching State Space Model (DS$^3$M). This framework is engineered to make accurate forecasts for such time series while adeptly identifying the irregular regimes hidden within the dynamics. These identifications not only have significant economic ramifications but also contribute to a deeper understanding of the underlying phenomena. In DS$^3$M, the architecture employs discrete latent variables to represent regimes and continuous latent variables to account for random driving factors. By melding a Recurrent Neural Network (RNN) with a nonlinear Switching State Space Model (SSSM), we manage to capture the nonlinear dependencies and irregular regime-switching behaviors, governed by a Markov chain and parameterized using multilayer perceptrons. We validate the effectiveness and regime identification capabilities of DS$^3$M through short- and long-term forecasting tests on a wide array of simulated and real-world datasets, spanning sectors such as healthcare, economics, traffic, meteorology, and energy. Experimental results reveal that DS$^3$M outperforms several state-of-the-art models in terms of forecasting accuracy, while providing meaningful regime identifications.

Discovering governing equations from data is important to many scientific and engineering applications. Despite promising successes, existing methods are still challenged by data sparsity as well as noise issues, both of which are ubiquitous in practice. Moreover, state-of-the-art methods lack uncertainty quantification and/or are costly in training. To overcome these limitations, we propose a novel equation discovery method based on Kernel learning and BAyesian Spike-and-Slab priors (KBASS). We use kernel regression to estimate the target function, which is flexible, expressive, and more robust to data sparsity and noises. We combine it with a Bayesian spike-and-slab prior -- an ideal Bayesian sparse distribution -- for effective operator selection and uncertainty quantification. We develop an expectation propagation expectation-maximization (EP-EM) algorithm for efficient posterior inference and function estimation. To overcome the computational challenge of kernel regression, we place the function values on a mesh and induce a Kronecker product construction, and we use tensor algebra methods to enable efficient computation and optimization. We show the significant advantages of KBASS on a list of benchmark ODE and PDE discovery tasks.

We revisit recent spectral GNN approaches to semi-supervised node classification (SSNC). We posit that many of the current GNN architectures may be over-engineered. Instead, simpler, traditional methods from nonparametric estimation, applied in the spectral domain, could replace many deep-learning inspired GNN designs. These conventional techniques appear to be well suited for a variety of graph types reaching state-of-the-art performance on many of the common SSNC benchmarks. Additionally, we show that recent performance improvements in GNN approaches may be partially attributed to shifts in evaluation conventions. Lastly, an ablative study is conducted on the various hyperparameters associated with GNN spectral filtering techniques. Code available at: https://github.com/lucianoAvinas/lowrank-gnn-kernels

Transformers have recently revolutionized many domains in modern machine learning and one salient discovery is their remarkable in-context learning capability, where models can solve an unseen task by utilizing task-specific prompts without further parameters fine-tuning. This also inspired recent theoretical studies aiming to understand the in-context learning mechanism of transformers, which however focused only on linear transformers. In this work, we take the first step toward studying the learning dynamics of a one-layer transformer with softmax attention trained via gradient descent in order to in-context learn linear function classes. We consider a structured data model, where each token is randomly sampled from a set of feature vectors in either balanced or imbalanced fashion. For data with balanced features, we establish the finite-time convergence guarantee with near-zero prediction error by navigating our analysis over two phases of the training dynamics of the attention map. More notably, for data with imbalanced features, we show that the learning dynamics take a stage-wise convergence process, where the transformer first converges to a near-zero prediction error for the query tokens of dominant features, and then converges later to a near-zero prediction error for the query tokens of under-represented features, respectively via one and four training phases. Our proof features new techniques for analyzing the competing strengths of two types of attention weights, the change of which determines different training phases.

Evaluating environmental variables that vary stochastically is the principal topic for designing better environmental management and restoration schemes. Both the upper and lower estimates of these variables, such as water quality indices and flood and drought water levels, are important and should be consistently evaluated within a unified mathematical framework. We propose a novel pair of Orlicz regrets to consistently bound the statistics of random variables both from below and above. Here, consistency indicates that the upper and lower bounds are evaluated with common coefficients and parameter values being different from some of the risk measures proposed thus far. Orlicz regrets can flexibly evaluate the statistics of random variables based on their tail behavior. The explicit linkage between Orlicz regrets and divergence risk measures was exploited to better comprehend them. We obtain sufficient conditions to pose the Orlicz regrets as well as divergence risk measures, and further provide gradient descent-type numerical algorithms to compute them. Finally, we apply the proposed mathematical framework to the statistical evaluation of 31-year water quality data as key environmental indicators in a Japanese river environment.

Over the past two decades, the availability of high-performance computing and the development of neural networks of larger capacity have conspired to fuel a revolution in the way we think at the optimisation of complex systems. When the dimensionality of the space of relevant design parameters exceeds a few units, and brute-force scans cease be a viable option for its exploration. We nowadays, have the option of letting automated systems find their way to configurations that correspond to advantageous extrema of carefully specified objective functions. The engine under the hood of these optimisation searches is automatic differentiation, which allows computer programs to keep track of the gradient of the objective function, through the chain rule of differential calculus, as computer code performs arbitrarily complex successions of operations to model the behaviour of the system. Crucial to a successful optimisation of the system is the inclusion in the model of all relevant effects that have an impact on the precision of the inference that the data generated by the system may produce. An incomplete description of the inference itself, or a mock up of the reconstruction techniques performing the dimensionality reduction step which translates raw data into high-level features informing the objective function, are likely to prevent the identification of designs that maximise the true objective, as they introduce a misalignment.

We present a general kernel-based framework for learning operators between Banach spaces along with a priori error analysis and comprehensive numerical comparisons with popular neural net (NN) approaches such as Deep Operator Net (DeepONet) [Lu et al.] and Fourier Neural Operator (FNO) [Li et al.]. We consider the setting where the input/output spaces of target operator $\mathcal{G}^\dagger\,:\, \mathcal{U}\to \mathcal{V}$ are reproducing kernel Hilbert spaces (RKHS), the data comes in the form of partial observations $\phi(u_i), \varphi(v_i)$ of input/output functions $v_i=\mathcal{G}^\dagger(u_i)$ ($i=1,\ldots,N$), and the measurement operators $\phi\,:\, \mathcal{U}\to \mathbb{R}^n$ and $\varphi\,:\, \mathcal{V} \to \mathbb{R}^m$ are linear. Writing $\psi\,:\, \mathbb{R}^n \to \mathcal{U}$ and $\chi\,:\, \mathbb{R}^m \to \mathcal{V}$ for the optimal recovery maps associated with $\phi$ and $\varphi$, we approximate $\mathcal{G}^\dagger$ with $\bar{\mathcal{G}}=\chi \circ \bar{f} \circ \phi$ where $\bar{f}$ is an optimal recovery approximation of $f^\dagger:=\varphi \circ \mathcal{G}^\dagger \circ \psi\,:\,\mathbb{R}^n \to \mathbb{R}^m$. We show that, even when using vanilla kernels (e.g., linear or Mat\'{e}rn), our approach is competitive in terms of cost-accuracy trade-off and either matches or beats the performance of NN methods on a majority of benchmarks. Additionally, our framework offers several advantages inherited from kernel methods: simplicity, interpretability, convergence guarantees, a priori error estimates, and Bayesian uncertainty quantification. As such, it can serve as a natural benchmark for operator learning.

We analyze the number of queries that a whitebox adversary needs to make to a private learner in order to reconstruct its training data. For (ϵ, δ) DP learners with training data drawn from any arbitrary compact metric space, we provide the first known lower bounds on the adversary's query complexity as a function of the learner's privacy parameters. Our results are minimax optimal for every ϵ 0, δ [0, 1], covering both ϵ-DP and (0, δ) DP as corollaries. Beyond this, we obtain query complexity lower bounds for (α, ϵ) Rényi DP learners that are valid for any α > 1, ϵ 0. Finally, we analyze data reconstruction attacks on locally compact metric spaces via the framework of Metric DP, a generalization of DP that accounts for the underlying metric structure of the data. In this setting, we provide the first known analysis of data reconstruction in unbounded, high dimensional spaces and obtain query complexity lower bounds that are nearly tight modulo logarithmic factors.

We propose a new method for estimating the minimizer $\boldsymbol{x}^*$ and the minimum value $f^*$ of a smooth and strongly convex regression function $f$ from the observations contaminated by random noise. Our estimator $\boldsymbol{z}_n$ of the minimizer $\boldsymbol{x}^*$ is based on a version of the projected gradient descent with the gradient estimated by a regularized local polynomial algorithm. Next, we propose a two-stage procedure for estimation of the minimum value $f^*$ of regression function $f$. At the first stage, we construct an accurate enough estimator of $\boldsymbol{x}^*$, which can be, for example, $\boldsymbol{z}_n$. At the second stage, we estimate the function value at the point obtained in the first stage using a rate optimal nonparametric procedure. We derive non-asymptotic upper bounds for the quadratic risk and optimization error of $\boldsymbol{z}_n$, and for the risk of estimating $f^*$. We establish minimax lower bounds showing that, under certain choice of parameters, the proposed algorithms achieve the minimax optimal rates of convergence on the class of smooth and strongly convex functions.