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We present a novel approach to tackle explainability of deep graph networks in the context of molecule property prediction tasks, named MEG (Molecular Explanation Generator). We generate informative counterfactual explanations for a…

Quantitative Methods · Quantitative Biology 2020-11-11 Danilo Numeroso , Davide Bacciu

Graph Neural Networks (GNNs) have exploded onto the machine learning scene in recent years owing to their capability to model and learn from graph-structured data. Such an ability has strong implications in a wide variety of fields whose…

Machine Learning · Computer Science 2021-07-26 Sergi Abadal , Akshay Jain , Robert Guirado , Jorge López-Alonso , Eduard Alarcón

This paper proposes probabilistic conformal prediction (PCP), a predictive inference algorithm that estimates a target variable by a discontinuous predictive set. Given inputs, PCP construct the predictive set based on random samples from…

Machine Learning · Statistics 2022-06-22 Zhendong Wang , Ruijiang Gao , Mingzhang Yin , Mingyuan Zhou , David M. Blei

In the last years, deep learning has shown to be a game-changing technology in artificial intelligence thanks to the numerous successes it reached in diverse application fields. Among others, the use of deep learning for the recommendation…

Information Retrieval · Computer Science 2018-07-16 Vito Bellini , Angelo Schiavone , Tommaso Di Noia , Azzurra Ragone , Eugenio Di Sciascio

Deep predictive coding networks are neuroscience-inspired unsupervised learning models that learn to predict future sensory states. We build upon the PredNet implementation by Lotter, Kreiman, and Cox (2016) to investigate if predictive…

Neurons and Cognition · Quantitative Biology 2019-07-02 Marcio Fonseca

Predictive coding (PC) is a biologically plausible alternative to standard backpropagation (BP) that minimises an energy function with respect to network activities before updating weights. Recent work has improved the training stability of…

Machine Learning · Computer Science 2026-05-25 Francesco Innocenti , El Mehdi Achour , Rafal Bogacz

Graph neural networks (GNNs) are a powerful inductive bias for modelling algorithmic reasoning procedures and data structures. Their prowess was mainly demonstrated on tasks featuring Markovian dynamics, where querying any associated data…

Machine Learning · Computer Science 2021-04-28 Heiko Strathmann , Mohammadamin Barekatain , Charles Blundell , Petar Veličković

This paper builds on the connection between graph neural networks and traditional dynamical systems. We propose continuous graph neural networks (CGNN), which generalise existing graph neural networks with discrete dynamics in that they can…

Machine Learning · Computer Science 2020-07-17 Louis-Pascal A. C. Xhonneux , Meng Qu , Jian Tang

Graph neural networks (GNNs) are the most widely adopted model in graph-structured data oriented learning and representation. Despite their extraordinary success in real-world applications, understanding their working mechanism by theory is…

Machine Learning · Computer Science 2023-05-16 Huayi Tang , Yong Liu

In order to represent the preferences of a group of individuals, we introduce Probabilistic CP-nets (PCP-nets). PCP-nets provide a compact language for representing probability distributions over preference orderings. We argue that they are…

Artificial Intelligence · Computer Science 2013-09-27 Damien Bigot , Bruno Zanuttini , Helene Fargier , Jerome Mengin

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

Graph neural networks (GNNs) provide a powerful and scalable solution for modeling continuous spatial data. However, they often rely on Euclidean distances to construct the input graphs. This assumption can be improbable in many real-world…

Machine Learning · Computer Science 2023-02-20 Konstantin Klemmer , Nathan Safir , Daniel B. Neill

Probabilistic integral circuits (PICs) have been recently introduced as probabilistic models enjoying the key ingredient behind expressive generative models: continuous latent variables (LVs). PICs are symbolic computational graphs defining…

Machine Learning · Computer Science 2025-02-06 Gennaro Gala , Cassio de Campos , Antonio Vergari , Erik Quaeghebeur

Artificial neural networks are algorithms which have been developed to tackle a range of computational problems. These range from modelling brain function to making predictions of time-dependent phenomena to solving hard (NP-complete)…

Astrophysics · Physics 2007-05-23 C. A. L. Bailer-Jones , R. Gupta , H. P. Singh

Graph is a universe data structure that is widely used to organize data in real-world. Various real-word networks like the transportation network, social and academic network can be represented by graphs. Recent years have witnessed the…

Machine Learning · Computer Science 2021-11-23 Xueyi Liu , Jie Tang

Convolutional neural networks (CNN) have led to many state-of-the-art results spanning through various fields. However, a clear and profound theoretical understanding of the forward pass, the core algorithm of CNN, is still lacking. In…

Machine Learning · Statistics 2017-02-02 Vardan Papyan , Yaniv Romano , Michael Elad

Graphs are a commonly used construct for representing relationships between elements in complex high dimensional datasets. Many real-world phenomenon are dynamic in nature, meaning that any graph used to represent them is inherently…

Social and Information Networks · Computer Science 2018-11-21 Stephen Bonner , John Brennan , Ibad Kureshi , Georgios Theodoropoulos , Andrew Stephen McGough , Boguslaw Obara

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

Social and Information Networks · Computer Science 2020-08-03 Xing Li , Wei Wei , Xiangnan Feng , Xue Liu , Zhiming Zheng

The current paper proposes a novel predictive coding type neural network model, the predictive multiple spatio-temporal scales recurrent neural network (P-MSTRNN). The P-MSTRNN learns to predict visually perceived human whole-body cyclic…

Computer Vision and Pattern Recognition · Computer Science 2017-09-07 Minkyu Choi , Jun Tani

Predictive coding offers a potentially unifying account of cortical function -- postulating that the core function of the brain is to minimize prediction errors with respect to a generative model of the world. The theory is closely related…

Artificial Intelligence · Computer Science 2022-07-14 Beren Millidge , Anil Seth , Christopher L Buckley