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Formal methods were frequently shown to be effective and, perhaps because of that, practitioners are interested in using them more often. Still, these methods are far less applied than expected, particularly, in critical domains where they are strongly recommended and where they have the greatest potential. Our hypothesis is that formal methods still seem not to be applicable enough or ready for their intended use. In critical software engineering, what do we mean when we speak of a formal method? And what does it mean for such a method to be applicable both from a scientific and practical viewpoint? Based on what the literature tells about the first question, with this manifesto, we lay out a set of principles that when followed by a formal method give rise to its mature applicability in a given scope. Rather than exercising criticism of past developments, this manifesto strives to foster an increased use of formal methods to the maximum benefit.

This paper studies fully discrete finite element approximations to the Navier-Stokes equations using inf-sup stable elements and grad-div stabilization. For the time integration two implicit-explicit second order backward differentiation formulae (BDF2) schemes are applied. In both the laplacian is implicit while the nonlinear term is explicit, in the first one, and semi-implicit, in the second one. The grad-div stabilization allow us to prove error bounds in which the constants are independent of inverse powers of the viscosity. Error bounds of order $r$ in space are obtained for the $L^2$ error of the velocity using piecewise polynomials of degree $r$ to approximate the velocity together with second order bounds in time, both for fixed time step methods and for methods with variable time steps. A CFL-type condition is needed for the method in which the nonlinear term is explicit relating time step and spatial mesh sizes parameters.

We introduce a nonparametric nonlinear VAR prewhitened long-run variance (LRV) estimator for the construction of standard errors robust to autocorrelation and heteroskedasticity that can be used for hypothesis testing in a variety of contexts including the linear regression model. Existing methods either are theoretically valid only under stationarity and have poor finite-sample properties under nonstationarity (i.e., fixed-b methods), or are theoretically valid under the null hypothesis but lead to tests that are not consistent under nonstationary alternative hypothesis (i.e., both fixed-b and traditional HAC estimators). The proposed estimator accounts explicitly for nonstationarity, unlike previous prewhitened procedures which are known to be unreliable, and leads to tests with accurate null rejection rates and good monotonic power. We also establish MSE bounds for LRV estimation that are sharper than previously established and use them to determine the data-dependent bandwidths.

Inspired by [4] we present a new algorithm for uniformly random generation of ordered trees in which all occuring outdegrees can be specified by a given sequence of numbers. The method can be used for random generation of binary or n-ary trees, or ones with various arities. We show that the algorithm is correct and has $O(n)$ time complexity for $n$ being the desired number of nodes in the resulting tree. In the discussion part we show how some selected formulas can be derived with the use of ideas developed in the proof of correctness of the algorithm.

Motivated by recent progress in quantum technologies and in particular quantum software, research and industrial communities have been trying to discover new applications of quantum algorithms such as quantum optimization and machine learning. Regardless of which hardware platform these novel algorithms operate on, whether it is adiabatic or gate based, from theoretical point of view, they are performing drastically better than their classical counterparts. Two promising areas of quantum algorithms quantum machine learning and quantum optimization. These are based on performing matrix operations using quantum states and operation, in order to speed up data analysis where quantum computing can efficiently work with high dimensional vectors. Motivated by that, quantum inspired algorithms (e.g. for recommendation systems and principal component analysis) are developed to cope with high dimensionality using probabilistic techniques that are inspire from quantum computing. In this paper we review recent progress in the area of quantum inspired algorithms for low rank matrix approximation. We further explore the possibility of using parametrized complexity for such algorithms to refine practical complexity analysis. Finally, we conjecture that quantum inspired algorithms that use low rank approximation and also sample and query technique for input representations are Fixed Parameter Tractable (FPT).

In this paper, we investigate local permutation tests for testing conditional independence between two random vectors $X$ and $Y$ given $Z$. The local permutation test determines the significance of a test statistic by locally shuffling samples which share similar values of the conditioning variables $Z$, and it forms a natural extension of the usual permutation approach for unconditional independence testing. Despite its simplicity and empirical support, the theoretical underpinnings of the local permutation test remain unclear. Motivated by this gap, this paper aims to establish theoretical foundations of local permutation tests with a particular focus on binning-based statistics. We start by revisiting the hardness of conditional independence testing and provide an upper bound for the power of any valid conditional independence test, which holds when the probability of observing collisions in $Z$ is small. This negative result naturally motivates us to impose additional restrictions on the possible distributions under the null and alternate. To this end, we focus our attention on certain classes of smooth distributions and identify provably tight conditions under which the local permutation method is universally valid, i.e. it is valid when applied to any (binning-based) test statistic. To complement this result on type I error control, we also show that in some cases, a binning-based statistic calibrated via the local permutation method can achieve minimax optimal power. We also introduce a double-binning permutation strategy, which yields a valid test over less smooth null distributions than the typical single-binning method without compromising much power. Finally, we present simulation results to support our theoretical findings.

In order to overcome the expressive limitations of graph neural networks (GNNs), we propose the first method that exploits vector flows over graphs to develop globally consistent directional and asymmetric aggregation functions. We show that our directional graph networks (DGNs) generalize convolutional neural networks (CNNs) when applied on a grid. Whereas recent theoretical works focus on understanding local neighbourhoods, local structures and local isomorphism with no global information flow, our novel theoretical framework allows directional convolutional kernels in any graph. First, by defining a vector field in the graph, we develop a method of applying directional derivatives and smoothing by projecting node-specific messages into the field. Then we propose the use of the Laplacian eigenvectors as such vector field, and we show that the method generalizes CNNs on an n-dimensional grid, and is provably more discriminative than standard GNNs regarding the Weisfeiler-Lehman 1-WL test. Finally, we bring the power of CNN data augmentation to graphs by providing a means of doing reflection, rotation and distortion on the underlying directional field. We evaluate our method on different standard benchmarks and see a relative error reduction of 8\% on the CIFAR10 graph dataset and 11% to 32% on the molecular ZINC dataset. An important outcome of this work is that it enables to translate any physical or biological problems with intrinsic directional axes into a graph network formalism with an embedded directional field.

Outlier detection is an important topic in machine learning and has been used in a wide range of applications. In this paper, we approach outlier detection as a binary-classification issue by sampling potential outliers from a uniform reference distribution. However, due to the sparsity of data in high-dimensional space, a limited number of potential outliers may fail to provide sufficient information to assist the classifier in describing a boundary that can separate outliers from normal data effectively. To address this, we propose a novel Single-Objective Generative Adversarial Active Learning (SO-GAAL) method for outlier detection, which can directly generate informative potential outliers based on the mini-max game between a generator and a discriminator. Moreover, to prevent the generator from falling into the mode collapsing problem, the stop node of training should be determined when SO-GAAL is able to provide sufficient information. But without any prior information, it is extremely difficult for SO-GAAL. Therefore, we expand the network structure of SO-GAAL from a single generator to multiple generators with different objectives (MO-GAAL), which can generate a reasonable reference distribution for the whole dataset. We empirically compare the proposed approach with several state-of-the-art outlier detection methods on both synthetic and real-world datasets. The results show that MO-GAAL outperforms its competitors in the majority of cases, especially for datasets with various cluster types or high irrelevant variable ratio.

We consider the exploration-exploitation trade-off in reinforcement learning and we show that an agent imbued with a risk-seeking utility function is able to explore efficiently, as measured by regret. The parameter that controls how risk-seeking the agent is can be optimized exactly, or annealed according to a schedule. We call the resulting algorithm K-learning and show that the corresponding K-values are optimistic for the expected Q-values at each state-action pair. The K-values induce a natural Boltzmann exploration policy for which the `temperature' parameter is equal to the risk-seeking parameter. This policy achieves an expected regret bound of $\tilde O(L^{3/2} \sqrt{S A T})$, where $L$ is the time horizon, $S$ is the number of states, $A$ is the number of actions, and $T$ is the total number of elapsed time-steps. This bound is only a factor of $L$ larger than the established lower bound. K-learning can be interpreted as mirror descent in the policy space, and it is similar to other well-known methods in the literature, including Q-learning, soft-Q-learning, and maximum entropy policy gradient, and is closely related to optimism and count based exploration methods. K-learning is simple to implement, as it only requires adding a bonus to the reward at each state-action and then solving a Bellman equation. We conclude with a numerical example demonstrating that K-learning is competitive with other state-of-the-art algorithms in practice.

Methods that align distributions by minimizing an adversarial distance between them have recently achieved impressive results. However, these approaches are difficult to optimize with gradient descent and they often do not converge well without careful hyperparameter tuning and proper initialization. We investigate whether turning the adversarial min-max problem into an optimization problem by replacing the maximization part with its dual improves the quality of the resulting alignment and explore its connections to Maximum Mean Discrepancy. Our empirical results suggest that using the dual formulation for the restricted family of linear discriminators results in a more stable convergence to a desirable solution when compared with the performance of a primal min-max GAN-like objective and an MMD objective under the same restrictions. We test our hypothesis on the problem of aligning two synthetic point clouds on a plane and on a real-image domain adaptation problem on digits. In both cases, the dual formulation yields an iterative procedure that gives more stable and monotonic improvement over time.