Bridging formal methods and machine learning with model checking and global optimisation

Formal methods and machine learning are two research fields with drastically different foundations and philosophies. Formal methods utilise mathematically rigorous techniques for software and hardware systems' specification, development and verification. Machine learning focuses on pragmatic approaches to gradually improve a parameterised model by observing a training data set. While historically, the two fields lack communication, this trend has changed in the past few years with an outburst of research interest in the robustness verification of neural networks. This paper will briefly review these works, and focus on the urgent need for broader and more in-depth communication between the two fields, with the ultimate goal of developing learning-enabled systems with excellent performance and acceptable safety and security. We present a specification language, MLS2, and show that it can express a set of known safety and security properties, including generalisation, uncertainty, robustness, data poisoning, backdoor, model stealing, membership inference, model inversion, interpretability, and fairness. To verify MLS2 properties, we promote the global optimisation-based methods, which have provable guarantees on the convergence to the optimal solution. Many of them have theoretical bounds on the gap between current solutions and the optimal solution

The computational asymptotics of Gaussian variational inference

Variational inference is a popular alternative to Markov chain Monte Carlo methods that constructs a Bayesian posterior approximation by minimizing a discrepancy to the true posterior within a pre-specified family. This converts Bayesian inference into an optimization problem, enabling the use of simple and scalable stochastic optimization algorithms. However, a key limitation of variational inference is that the optimal approximation is typically not tractable to compute; even in simple settings the problem is nonconvex. Thus, recently developed statistical guarantees -- which all involve the (data) asymptotic properties of the optimal variational distribution -- are not reliably obtained in practice. In this work, we provide two major contributions: a theoretical analysis of the asymptotic convexity properties of variational inference in the popular setting with a Gaussian family; and consistent stochastic variational inference (CSVI), an algorithm that exploits these properties to find the optimal approximation in the asymptotic regime. CSVI consists of a tractable initialization procedure that finds the local basin of the optimal solution, and a scaled gradient descent algorithm that stays locally confined to that basin. Experiments on nonconvex synthetic and real-data examples show that compared with standard stochastic gradient descent, CSVI improves the likelihood of obtaining the globally optimal posterior approximation

Modernizing Markov Chains Monte Carlo for Scientific and Bayesian Modeling

The advent of probabilistic programming languages has galvanized scientists to write increasingly diverse models to analyze data. Probabilistic models use a joint distribution over observed and latent variables to describe at once elaborate scientific theories, non-trivial measurement procedures, information from previous studies, and more. To effectively deploy these models in a data analysis, we need inference procedures which are reliable, flexible, and fast. In a Bayesian analysis, inference boils down to estimating the expectation values and quantiles of the unnormalized posterior distribution. This estimation problem also arises in the study of non-Bayesian probabilistic models, a prominent example being the Ising model of Statistical Physics. Markov chains Monte Carlo (MCMC) algorithms provide a general-purpose sampling method which can be used to construct sample estimators of moments and quantiles. Despite MCMC’s compelling theory and empirical success, many models continue to frustrate MCMC, as well as other inference strategies, effectively limiting our ability to use these models in a data analysis. These challenges motivate new developments in MCMC. The term “modernize” in the title refers to the deployment of methods which have revolutionized Computational Statistics and Machine Learning in the past decade, including: (i) hardware accelerators to support massive parallelization, (ii) approximate inference based on tractable densities, (iii) high-performance automatic differentiation and (iv) continuous relaxations of discrete systems. The growing availability of hardware accelerators such as GPUs has in the past years motivated a general MCMC strategy, whereby we run many chains in parallel with a short sampling phase, rather than a few chains with a long sampling phase. Unfortunately existing convergence diagnostics are not designed for the “many short chains” regime. This is notably the case of the popular R statistics which claims convergence only if the effective sample size per chain is large. We present the nested R, denoted nR, a generalization of R which does not conflate short chains and poor mixing, and offers a useful diagnostic provided we run enough chains and meet certain initialization conditions. Combined with nR the short chain regime presents us with the opportunity to identify optimal lengths for the warmup and sampling phases, as well as the optimal number of chains; tuning parameters of MCMC which are otherwise chosen using heuristics or trial-and-error. We next focus on semi-specialized algorithms for latent Gaussian models, arguably the most widely used of class of hierarchical models. It is well understood that MCMC often struggles with the geometry of the posterior distribution generated by these models. Using a Laplace approximation, we marginalize out the latent Gaussian variables and then integrate the remaining parameters with Hamiltonian Monte Carlo (HMC), a gradient-based MCMC. This approach combines MCMC and a distributional approximation, and offers a useful alternative to pure MCMC or pure approximation methods such as Variational Inference. We compare the three paradigms across a range of general linear models, which admit a sophisticated prior, i.e. a Gaussian process and a Horseshoe prior. To implement our scheme efficiently, we derive a novel automatic differentiation method called the adjoint-differentiated Laplace approximation. This differentiation algorithm propagates the minimal information needed to construct the gradient of the approximate marginal likelihood, and yields a scalable differentiation method that is orders of magnitude faster than state of the art differentiation for high-dimensional hyperparameters. We next discuss the application of our algorithm to models with an unconventional likelihood, going beyond the classical setting of general linear models. This necessitates a non-trivial generalization of the adjoint-differentiated Laplace approximation, which we implement using higher-order adjoint methods. The generalization works out to be both more general and more efficient. We apply the resulting method to an unconventional latent Gaussian model, identifying promising features and highlighting persistent challenges. The final chapter of this dissertation focuses on a specific but rich problem: the Ising model of Statistical Physics, and its generalization as the Potts and Spin Glass models. These models are challenging because they are discrete, precluding the immediate use of gradient-based algorithms, and exhibit multiple modes, notably at cold temperatures. We propose a new class of MCMC algorithms to draw samples from Potts models by augmenting the target space with a carefully constructed auxiliary Gaussian variable. In contrast to existing methods of a similar flavor, our algorithm can take advantage of the low-rank structure of the coupling matrix and scales linearly with the number of states in a Potts model. The method is applied to a broad range of coupling and temperature regimes and compared to several sampling methods, allowing us to paint a nuanced algorithmic landscape