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Gaussian process regression (GPR) is a popular nonparametric Bayesian method that provides predictive uncertainty estimates and is widely used in safety-critical applications. While prior research has introduced various uncertainty bounds,…

Graph neural networks (GNNs) are effective machine learning models for various graph learning problems. Despite their empirical successes, the theoretical limitations of GNNs have been revealed recently. Consequently, many GNN models have…

Multi-model ensemble analysis integrates information from multiple climate models into a unified projection. However, existing integration approaches based on model averaging can dilute fine-scale spatial information and incur bias from…

Neural networks (NN) have achieved state-of-the-art performance in various applications. Unfortunately in applications where training data is insufficient, they are often prone to overfitting. One effective way to alleviate this problem is…

Subgraph representation learning based on Graph Neural Network (GNN) has exhibited broad applications in scientific advancements, such as predictions of molecular structure-property relationships and collective cellular function. In…

We present the Graph Forward-Forward (GFF) algorithm, an extension of the Forward-Forward procedure to graphs, able to handle features distributed over a graph's nodes. This allows training graph neural networks with forward passes only,…

Graph neural networks (GNNs) are powerful tools for exploring and learning from graph structures and features. As such, achieving high-performance execution for GNNs becomes crucially important. Prior works have proposed to explore the…

The study of Graph Neural Networks has received considerable interest in the past few years. By extending deep learning to graph-structured data, GNNs can solve a diverse set of tasks in fields including social science, chemistry, and…

Graph neural networks (GNNs) are effective models for representation learning on relational data. However, standard GNNs are limited in their expressive power, as they cannot distinguish graphs beyond the capability of the Weisfeiler-Leman…

Graph Neural Networks (GNNs) have become the de facto standard for learning on relational data. While traditional GNNs' message passing is well suited for vector-valued node features, there are cases in which node features are better…

Graph neural networks (GNNs) can effectively model structural information of graphs, making them widely used in knowledge graph (KG) reasoning. However, existing studies on the expressive power of GNNs mainly focuses on simple…

Gaussian processes (GP) are a widely used model for regression problems in supervised machine learning. Implementation of GP regression typically requires $O(n^3)$ logic gates. We show that the quantum linear systems algorithm [Harrow et…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of technical and methodological improvements made allowed us to…

Universal approximation theorems provide a mathematical explanation for the expressive power of neural networks. They assert that, under mild conditions on the activation function, feedforward neural networks are dense in broad function…

It has long been known that a single-layer fully-connected neural network with an i.i.d. prior over its parameters is equivalent to a Gaussian process (GP), in the limit of infinite network width. This correspondence enables exact Bayesian…

Bayesian neural networks (BNNs) combine the expressive power of deep learning with the advantages of Bayesian formalism. In recent years, the analysis of wide, deep BNNs has provided theoretical insight into their priors and posteriors.…

We propose a simple method that combines neural networks and Gaussian processes. The proposed method can estimate the uncertainty of outputs and flexibly adjust target functions where training data exist, which are advantages of Gaussian…

One of the key challenges that Reinforcement Learning (RL) faces is its limited capability to adapt to a change of data distribution caused by uncertainties. This challenge arises especially in RL systems using deep neural networks as…

In this paper, we study the problem where a group of agents aim to collaboratively learn a common static latent function through streaming data. We propose a lightweight distributed Gaussian process regression (GPR) algorithm that is…