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Designing molecules with specific properties is a long-lasting research problem and is central to advancing crucial domains such as drug discovery and material science. Recent advances in deep graph generative models treat molecule design…

Machine Learning · Computer Science 2022-03-02 Yuanqi Du , Xiaojie Guo , Amarda Shehu , Liang Zhao

We introduce Graph-Induced Sum-Product Networks (GSPNs), a new probabilistic framework for graph representation learning that can tractably answer probabilistic queries. Inspired by the computational trees induced by vertices in the context…

Machine Learning · Computer Science 2024-02-19 Federico Errica , Mathias Niepert

Inference in discrete graphical models with variational methods is difficult because of the inability to re-parameterize gradients of the Evidence Lower Bound (ELBO). Many sampling-based methods have been proposed for estimating these…

Machine Learning · Computer Science 2020-10-23 Andy Shih , Stefano Ermon

Desirable random graph models (RGMs) should (i) reproduce common patterns in real-world graphs (e.g., power-law degrees, small diameters, and high clustering), (ii) generate variable (i.e., not overly similar) graphs, and (iii) remain…

Machine Learning · Computer Science 2025-09-26 Fanchen Bu , Ruochen Yang , Paul Bogdan , Kijung Shin

Predictive coding graphs (PCGs) are a recently introduced generalization to predictive coding networks, a neuroscience-inspired probabilistic latent variable model. Here, we prove how PCGs define a mathematical superset of feedforward…

Machine Learning · Computer Science 2026-03-09 Björn van Zwol

Probabilistic circuits (PCs) represent a probability distribution as a computational graph. Enforcing structural properties on these graphs guarantees that several inference scenarios become tractable. Among these properties, structured…

Machine Learning · Computer Science 2020-09-03 Meihua Dang , Antonio Vergari , Guy Van den Broeck

Transformed Gaussian Processes (TGPs) are stochastic processes specified by transforming samples from the joint distribution from a prior process (typically a GP) using an invertible transformation; increasing the flexibility of the base…

Machine Learning · Computer Science 2023-11-03 Francisco Javier Sáez-Maldonado , Juan Maroñas , Daniel Hernández-Lobato

In the context of dynamic emission tomography, the conventional processing pipeline consists of independent image reconstruction of single time frames, followed by the application of a suitable kinetic model to time activity curves (TACs)…

Applications · Statistics 2018-08-28 Michele Scipioni , Stefano Pedemonte , Maria Filomena Santarelli , Luigi Landini

Diffusion models, as a novel generative paradigm, have achieved remarkable success in various image generation tasks such as image inpainting, image-to-text translation, and video generation. Graph generation is a crucial computational task…

Machine Learning · Computer Science 2023-08-29 Chengyi Liu , Wenqi Fan , Yunqing Liu , Jiatong Li , Hang Li , Hui Liu , Jiliang Tang , Qing Li

The Dynamical Graph Grammar (DGG) formalism can describe complex system dynamics with graphs that are mapped into a master equation. An exact stochastic simulation algorithm may be used, but it is slow for large systems. To overcome this…

Quantitative Methods · Quantitative Biology 2024-07-16 Eric Medwedeff , Eric Mjolsness

Graph Neural Networks usually rely on the assumption that the graph topology is available to the network as well as optimal for the downstream task. Latent graph inference allows models to dynamically learn the intrinsic graph structure of…

Machine Learning · Computer Science 2023-06-28 Haitz Sáez de Ocáriz Borde , Anees Kazi , Federico Barbero , Pietro Liò

Transfer learning where the behavior of extracting transferable knowledge from the source domain(s) and reusing this knowledge to target domain has become a research area of great interest in the field of artificial intelligence.…

Machine Learning · Computer Science 2021-09-29 Junyu Xuan , Jie Lu , Guangquan Zhang

Probabilistic circuits compute multilinear polynomials that represent multivariate probability distributions. They are tractable models that support efficient marginal inference. However, various polynomial semantics have been considered in…

Artificial Intelligence · Computer Science 2024-08-09 Oliver Broadrick , Honghua Zhang , Guy Van den Broeck

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the…

Machine Learning · Computer Science 2022-10-06 Xiaojie Guo , Liang Zhao

Graph generation is a crucial task in many fields, including network science and bioinformatics, as it enables the creation of synthetic graphs that mimic the properties of real-world networks for various applications. Graph Generative…

Machine Learning · Computer Science 2026-01-21 Salvatore Romano , Marco Grassia , Giuseppe Mangioni

Approximate inference in probabilistic graphical models (PGMs) can be grouped into deterministic methods and Monte-Carlo-based methods. The former can often provide accurate and rapid inferences, but are typically associated with biases…

Machine Learning · Statistics 2019-01-09 Fredrik Lindsten , Jouni Helske , Matti Vihola

Probabilistic graphical models provide a powerful tool to describe complex statistical structure, with many real-world applications in science and engineering from controlling robotic arms to understanding neuronal computations. A major…

Artificial Intelligence · Computer Science 2023-05-04 Yicheng Fei , Xaq Pitkow

The health condition of components in civil infrastructures can be described by various discrete states according to their performance degradation. Inferring these states from measurable responses is typically an ill-posed inverse problem.…

Machine Learning · Statistics 2026-04-30 Teng Li , Stephen Wu , Yong Huang , James L. Beck , Hui Li

Uncertainty estimation in deep models is essential in many real-world applications and has benefited from developments over the last several years. Recent evidence suggests that existing solutions dependent on simple Gaussian formulations…

Machine Learning · Computer Science 2022-05-11 Jurijs Nazarovs , Ronak R. Mehta , Vishnu Suresh Lokhande , Vikas Singh

The graphical structure of Probabilistic Graphical Models (PGMs) encodes the conditional independence (CI) relations that hold in the modeled distribution. Graph algorithms, such as d-separation, use this structure to infer additional…

Artificial Intelligence · Computer Science 2021-06-01 Batya Kenig