Milan Papež

Milan Papež, Martin Rektoris, Tomáš Pevný et al.

Daily internet communication relies heavily on tree-structured graphs, embodied by popular data formats such as XML and JSON. However, many recent generative (probabilistic) models utilize neural networks to learn a probability distribution over undirected cyclic graphs. This assumption of a generic graph structure brings various computational challenges, and, more importantly, the presence of non-linearities in neural networks does not permit tractable probabilistic inference. We address these problems by proposing sum-product-set networks, an extension of probabilistic circuits from unstructured tensor data to tree-structured graph data. To this end, we use random finite sets to reflect a variable number of nodes and edges in the graph and to allow for exact and efficient inference. We demonstrate that our tractable model performs comparably to various intractable models based on neural networks.

Milan Papež, Martin Rektoris, Václav Šmídl et al.

Deep generative models have recently made a remarkable progress in capturing complex probability distributions over graphs. However, they are intractable and thus unable to answer even the most basic probabilistic inference queries without resorting to approximations. Therefore, we propose graph sum-product networks (GraphSPNs), a tractable deep generative model which provides exact and efficient inference over (arbitrary parts of) graphs. We investigate different principles to make SPNs permutation invariant. We demonstrate that GraphSPNs are able to (conditionally) generate novel and chemically valid molecular graphs, being competitive to, and sometimes even better than, existing intractable models. We find out that (Graph)SPNs benefit from ensuring the permutation invariance via canonical ordering.

Armin Hadžić, Milan Papez, Tomáš Pevný

Deep generative models with discrete latent space, such as the Vector-Quantized Variational Autoencoder (VQ-VAE), offer excellent data generation capabilities, but, due to the large size of their latent space, their probabilistic inference is deemed intractable. We demonstrate that the VQ-VAE can be distilled into a tractable model by selecting a subset of latent variables with high probabilities. This simple strategy is particularly efficient, especially if the VQ-VAE underutilizes its latent space, which is, indeed, very often the case. We frame the distilled model as a probabilistic circuit, and show that it preserves expressiveness of the VQ-VAE while providing tractable probabilistic inference. Experiments illustrate competitive performance in density estimation and conditional generation tasks, challenging the view of the VQ-VAE as an inherently intractable model.

Martin Rektoris, Milan Papež, Václav Šmídl et al.

Deep generative models (DGMs) for graphs achieve impressively high expressive power thanks to very efficient and scalable neural networks. However, these networks contain non-linearities that prevent analytical computation of many standard probabilistic inference queries, i.e., these DGMs are considered \emph{intractable}. While recently proposed Probabilistic Graph Circuits (PGCs) address this issue by enabling \emph{tractable} probabilistic inference, they operate on dense graph representations with $\mathcal{O}(n^2)$ complexity for graphs with $n$ nodes and \emph{$m$ edges}. To address this scalability issue, we introduce Sparse PGCs, a new class of tractable generative models that operate directly on sparse graph representation, reducing the complexity to $\mathcal{O}(n + m)$, which is particularly beneficial for $m \ll n^2$. In the context of de novo drug design, we empirically demonstrate that SPGCs retain exact inference capabilities, improve memory efficiency and inference speed, and match the performance of intractable DGMs in key metrics.

Milan Papež, Tomáš Pevný, Václav Šmídl

Traditional methods for unsupervised learning of finite mixture models require to evaluate the likelihood of all components of the mixture. This becomes computationally prohibitive when the number of components is large, as it is, for example, in the sum-product (transform) networks. Therefore, we propose to apply a combination of the expectation maximization and the Metropolis-Hastings algorithm to evaluate only a small number of, stochastically sampled, components, thus substantially reducing the computational cost. The Markov chain of component assignments is sequentially generated across the algorithm's iterations, having a non-stationary target distribution whose parameters vary via a gradient-descent scheme. We put emphasis on generality of our method, equipping it with the ability to train both shallow and deep mixture models which involve complex, and possibly nonlinear, transformations. The performance of our method is illustrated in a variety of synthetic and real-data contexts, considering deep models, such as mixtures of normalizing flows and sum-product (transform) networks.

Milan Papež, Anthony Quinn

Bayesian transfer learning (BTL) is defined in this paper as the task of conditioning a target probability distribution on a transferred source distribution. The target globally models the interaction between the source and target, and conditions on a probabilistic data predictor made available by an independent local source modeller. Fully probabilistic design is adopted to solve this optimal decision-making problem in the target. By successfully transferring higher moments of the source, the target can reject unreliable source knowledge (i.e. it achieves robust transfer). This dual-modeller framework means that the source's local processing of raw data into a transferred predictive distribution -- with compressive possibilities -- is enriched by (the possible expertise of) the local source model. In addition, the introduction of the global target modeller allows correlation between the source and target tasks -- if known to the target -- to be accounted for. Important consequences emerge. Firstly, the new scheme attains the performance of fully modelled (i.e. conventional) multitask learning schemes in (those rare) cases where target model misspecification is avoided. Secondly, and more importantly, the new dual-modeller framework is robust to the model misspecification that undermines conventional multitask learning. We thoroughly explore these issues in the key context of interacting Gaussian process regression tasks. Experimental evidence from both synthetic and real data settings validates our technical findings: that the proposed BTL framework enjoys robustness in transfer while also being robust to model misspecification.