Panagiota Birmpa

Hyemin Gu, Panagiota Birmpa, Yannis Pantazis et al.

We build a new class of generative algorithms capable of efficiently learning an arbitrary target distribution from possibly scarce, high-dimensional data and subsequently generate new samples. These generative algorithms are particle-based and are constructed as gradient flows of Lipschitz-regularized Kullback-Leibler or other $f$-divergences, where data from a source distribution can be stably transported as particles, towards the vicinity of the target distribution. As a highlighted result in data integration, we demonstrate that the proposed algorithms correctly transport gene expression data points with dimension exceeding 54K, while the sample size is typically only in the hundreds.

Panagiota Birmpa, Eric Joseph Hall

We study adversarial learning when the target distribution factorizes according to a known Bayesian network. For interpolative divergences, including $(f,Γ)$-divergences, we prove a new infimal subadditivity principle showing that, under suitable conditions, a global variational discrepancy is controlled by an average of family-level discrepancies aligned with the graph. In an additive regime, this surrogate is exact. This provides a variational justification for replacing a graph-agnostic GAN with a monolithic discriminator by a graph-informed GAN with localized family-level discriminators. The result does not require the optimizer itself to factorize according to the graph. We also obtain parallel results for integral probability metrics and proximal optimal transport divergences, identify natural discriminator classes for which the theory applies, and present experiments showing improved stability and structural recovery relative to graph-agnostic baselines.

Panagiota Birmpa, Jinchao Feng, Markos A. Katsoulakis et al.

Probabilistic graphical models are a fundamental tool in probabilistic modeling, machine learning and artificial intelligence. They allow us to integrate in a natural way expert knowledge, physical modeling, heterogeneous and correlated data and quantities of interest. For exactly this reason, multiple sources of model uncertainty are inherent within the modular structure of the graphical model. In this paper we develop information-theoretic, robust uncertainty quantification methods and non-parametric stress tests for directed graphical models to assess the effect and the propagation through the graph of multi-sourced model uncertainties to quantities of interest. These methods allow us to rank the different sources of uncertainty and correct the graphical model by targeting its most impactful components with respect to the quantities of interest. Thus, from a machine learning perspective, we provide a mathematically rigorous approach to correctability that guarantees a systematic selection for improvement of components of a graphical model while controlling potential new errors created in the process in other parts of the model. We demonstrate our methods in two physico-chemical examples, namely quantum scale-informed chemical kinetics and materials screening to improve the efficiency of fuel cells.

Panagiota Birmpa, Markos A. Katsoulakis

We present an information-based uncertainty quantification method for general Markov Random Fields. Markov Random Fields (MRF) are structured, probabilistic graphical models over undirected graphs, and provide a fundamental unifying modeling tool for statistical mechanics, probabilistic machine learning, and artificial intelligence. Typically MRFs are complex and high-dimensional with nodes and edges (connections) built in a modular fashion from simpler, low-dimensional probabilistic models and their local connections; in turn, this modularity allows to incorporate available data to MRFs and efficiently simulate them by leveraging their graph-theoretic structure. Learning graphical models from data and/or constructing them from physical modeling and constraints necessarily involves uncertainties inherited from data, modeling choices, or numerical approximations. These uncertainties in the MRF can be manifested either in the graph structure or the probability distribution functions, and necessarily will propagate in predictions for quantities of interest. Here we quantify such uncertainties using tight, information based bounds on the predictions of quantities of interest; these bounds take advantage of the graphical structure of MRFs and are capable of handling the inherent high-dimensionality of such graphical models. We demonstrate our methods in MRFs for medical diagnostics and statistical mechanics models. In the latter, we develop uncertainty quantification bounds for finite size effects and phase diagrams, which constitute two of the typical predictions goals of statistical mechanics modeling.