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Nonlinear metrics, such as the F1-score, Matthews correlation coefficient, and Fowlkes-Mallows index, are often used to evaluate the performance of machine learning models, in particular, when facing imbalanced datasets that contain more samples of one class than the other. Recent optimal decision tree algorithms have shown remarkable progress in producing trees that are optimal with respect to linear criteria, such as accuracy, but unfortunately nonlinear metrics remain a challenge. To address this gap, we propose a novel algorithm based on bi-objective optimisation, which treats misclassifications of each binary class as a separate objective. We show that, for a large class of metrics, the optimal tree lies on the Pareto frontier. Consequently, we obtain the optimal tree by using our method to generate the set of all nondominated trees. To the best of our knowledge, this is the first method to compute provably optimal decision trees for nonlinear metrics. Our approach leads to a trade-off when compared to optimising linear metrics: the resulting trees may be more desirable according to the given nonlinear metric at the expense of higher runtimes. Nevertheless, the experiments illustrate that runtimes are reasonable for majority of the tested datasets.

We introduce a kernel estimator, to the tail index of a right-censored Pareto-type distribution, that generalizes Worms's one (Worms and Worms, 2014)in terms of weight coefficients. Under some regularity conditions, the asymptotic normality of the proposed estimator is established. In the framework of the second-order condition, we derive an asymptotically bias-reduced version to the new estimator. Through a simulation study, we conclude that one of the main features of the proposed kernel estimator is its smoothness contrary to Worms's one, which behaves, rather erratically, as a function of the number of largest extreme values. As expected, the bias significantly decreases compared to that of the non-smoothed estimator with however a slight increase in the mean squared error.

We investigate the computational performance of Artificial Neural Networks (ANNs) in semi-nonparametric instrumental variables (NPIV) models of high dimensional covariates that are relevant to empirical work in economics. We focus on efficient estimation of and inference on expectation functionals (such as weighted average derivatives) and use optimal criterion-based procedures (sieve minimum distance or SMD) and novel efficient score-based procedures (ES). Both these procedures use ANN to approximate the unknown function. Then, we provide a detailed practitioner's recipe for implementing these two classes of estimators. This involves the choice of tuning parameters both for the unknown functions (that include conditional expectations) but also for the choice of estimation of the optimal weights in SMD and the Riesz representers used with the ES estimators. Finally, we conduct a large set of Monte Carlo experiments that compares the finite-sample performance in complicated designs that involve a large set of regressors (up to 13 continuous), and various underlying nonlinearities and covariate correlations. Some of the takeaways from our results include: 1) tuning and optimization are delicate especially as the problem is nonconvex; 2) various architectures of the ANNs do not seem to matter for the designs we consider and given proper tuning, ANN methods perform well; 3) stable inferences are more difficult to achieve with ANN estimators; 4) optimal SMD based estimators perform adequately; 5) there seems to be a gap between implementation and approximation theory. Finally, we apply ANN NPIV to estimate average price elasticity and average derivatives in two demand examples.

Gaussian boson sampling is a model of photonic quantum computing that has attracted attention as a platform for building quantum devices capable of performing tasks that are out of reach for classical devices. There is therefore significant interest, from the perspective of computational complexity theory, in solidifying the mathematical foundation for the hardness of simulating these devices. We show that, under the standard Anti-Concentration and Permanent-of-Gaussians conjectures, there is no efficient classical algorithm to sample from ideal Gaussian boson sampling distributions (even approximately) unless the polynomial hierarchy collapses. The hardness proof holds in the regime where the number of modes scales quadratically with the number of photons, a setting in which hardness was widely believed to hold but that nevertheless had no definitive proof. Crucial to the proof is a new method for programming a Gaussian boson sampling device so that the output probabilities are proportional to the permanents of submatrices of an arbitrary matrix. This technique is a generalization of Scattershot BosonSampling that we call BipartiteGBS. We also make progress towards the goal of proving hardness in the regime where there are fewer than quadratically more modes than photons (i.e., the high-collision regime) by showing that the ability to approximate permanents of matrices with repeated rows/columns confers the ability to approximate permanents of matrices with no repetitions. The reduction suffices to prove that GBS is hard in the constant-collision regime.

We investigate variational principles for the approximation of quantum dynamics that apply for approximation manifolds that do not have complex linear tangent spaces. The first one, dating back to McLachlan (1964) minimizes the residuum of the time-dependent Schr\"odinger equation, while the second one, originating from the lecture notes of Kramer--Saraceno (1981), imposes the stationarity of an action functional. We characterize both principles in terms of metric and a symplectic orthogonality conditions, consider their conservation properties, and derive an elementary a-posteriori error estimate. As an application, we revisit the time-dependent Hartree approximation and frozen Gaussian wave packets.

We study the model-based reward-free reinforcement learning with linear function approximation for episodic Markov decision processes (MDPs). In this setting, the agent works in two phases. In the exploration phase, the agent interacts with the environment and collects samples without the reward. In the planning phase, the agent is given a specific reward function and uses samples collected from the exploration phase to learn a good policy. We propose a new provably efficient algorithm, called UCRL-RFE under the Linear Mixture MDP assumption, where the transition probability kernel of the MDP can be parameterized by a linear function over certain feature mappings defined on the triplet of state, action, and next state. We show that to obtain an $\epsilon$-optimal policy for arbitrary reward function, UCRL-RFE needs to sample at most $\tilde O(H^5d^2\epsilon^{-2})$ episodes during the exploration phase. Here, $H$ is the length of the episode, $d$ is the dimension of the feature mapping. We also propose a variant of UCRL-RFE using Bernstein-type bonus and show that it needs to sample at most $\tilde O(H^4d(H + d)\epsilon^{-2})$ to achieve an $\epsilon$-optimal policy. By constructing a special class of linear Mixture MDPs, we also prove that for any reward-free algorithm, it needs to sample at least $\tilde \Omega(H^2d\epsilon^{-2})$ episodes to obtain an $\epsilon$-optimal policy. Our upper bound matches the lower bound in terms of the dependence on $\epsilon$ and the dependence on $d$ if $H \ge d$.

Many representative graph neural networks, $e.g.$, GPR-GNN and ChebyNet, approximate graph convolutions with graph spectral filters. However, existing work either applies predefined filter weights or learns them without necessary constraints, which may lead to oversimplified or ill-posed filters. To overcome these issues, we propose $\textit{BernNet}$, a novel graph neural network with theoretical support that provides a simple but effective scheme for designing and learning arbitrary graph spectral filters. In particular, for any filter over the normalized Laplacian spectrum of a graph, our BernNet estimates it by an order-$K$ Bernstein polynomial approximation and designs its spectral property by setting the coefficients of the Bernstein basis. Moreover, we can learn the coefficients (and the corresponding filter weights) based on observed graphs and their associated signals and thus achieve the BernNet specialized for the data. Our experiments demonstrate that BernNet can learn arbitrary spectral filters, including complicated band-rejection and comb filters, and it achieves superior performance in real-world graph modeling tasks.

UMAP (Uniform Manifold Approximation and Projection) is a novel manifold learning technique for dimension reduction. UMAP is constructed from a theoretical framework based in Riemannian geometry and algebraic topology. The result is a practical scalable algorithm that applies to real world data. The UMAP algorithm is competitive with t-SNE for visualization quality, and arguably preserves more of the global structure with superior run time performance. Furthermore, UMAP has no computational restrictions on embedding dimension, making it viable as a general purpose dimension reduction technique for machine learning.

Implicit probabilistic models are models defined naturally in terms of a sampling procedure and often induces a likelihood function that cannot be expressed explicitly. We develop a simple method for estimating parameters in implicit models that does not require knowledge of the form of the likelihood function or any derived quantities, but can be shown to be equivalent to maximizing likelihood under some conditions. Our result holds in the non-asymptotic parametric setting, where both the capacity of the model and the number of data examples are finite. We also demonstrate encouraging experimental results.

Stochastic gradient Markov chain Monte Carlo (SGMCMC) has become a popular method for scalable Bayesian inference. These methods are based on sampling a discrete-time approximation to a continuous time process, such as the Langevin diffusion. When applied to distributions defined on a constrained space, such as the simplex, the time-discretisation error can dominate when we are near the boundary of the space. We demonstrate that while current SGMCMC methods for the simplex perform well in certain cases, they struggle with sparse simplex spaces; when many of the components are close to zero. However, most popular large-scale applications of Bayesian inference on simplex spaces, such as network or topic models, are sparse. We argue that this poor performance is due to the biases of SGMCMC caused by the discretization error. To get around this, we propose the stochastic CIR process, which removes all discretization error and we prove that samples from the stochastic CIR process are asymptotically unbiased. Use of the stochastic CIR process within a SGMCMC algorithm is shown to give substantially better performance for a topic model and a Dirichlet process mixture model than existing SGMCMC approaches.