Related papers: PyTorch Geometric Signed Directed: A Software Pack…

In structure-based drug design, accurately estimating the binding affinity between a candidate ligand and its protein receptor is a central challenge. Recent advances in artificial intelligence, particularly deep learning, have demonstrated…

Graph Neural Networks (GNNs) are the first choice methods for graph machine learning problems thanks to their ability to learn state-of-the-art level representations from graph-structured data. However, centralizing a massive amount of…

Graphs are essential representations of many real-world data such as social networks. Recent years have witnessed the increasing efforts made to extend the neural network models to graph-structured data. These methods, which are usually…

In the era of big data, there has been a surge in the availability of data containing rich spatial and temporal information, offering valuable insights into dynamic systems and processes for applications such as weather forecasting, natural…

In spite of showing unreasonable effectiveness in modalities like Text and Image, Deep Learning has always lagged Gradient Boosting in tabular data - both in popularity and performance. But recently there have been newer models created…

Directed graphs are ubiquitous across numerous domains, where the directionality of edges encodes critical causal dependencies. However, existing GNNs and graph Transformers tailored for directed graphs face two major challenges: (1)…

Signed link prediction in social networks aims to reveal the underlying relationships (i.e. links) among users (i.e. nodes) given their existing positive and negative interactions observed. Most of the prior efforts are devoted to learning…

TorchKGE is a Python module for knowledge graph (KG) embedding relying solely on PyTorch. This package provides researchers and engineers with a clean and efficient API to design and test new models. It features a KG data structure, simple…

Many real-world networks are intrinsically directed. Such networks include activation of genes, hyperlinks on the internet, and the network of followers on Twitter among many others. The challenge, however, is to create a network model that…

Graph neural networks (GNN) have shown great success in learning from graph-structured data. They are widely used in various applications, such as recommendation, fraud detection, and search. In these domains, the graphs are typically…

Graph Neural Networks (GNN) have shown a strong potential to be integrated into commercial products for network control and management. Early works using GNN have demonstrated an unprecedented capability to learn from different network…

Eisen is an open source python package making the implementation of deep learning methods easy. It is specifically tailored to medical image analysis and computer vision tasks, but its flexibility allows extension to any application. Eisen…

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Recently, Graph Neural Networks (GNNs) have greatly advanced the task of graph classification. Typically, we first build a unified GNN model with graphs in a given training set and then use this unified model to predict labels of all the…

In this work, we present {\ae}net-PyTorch, a PyTorch-based implementation for training artificial neural network-based machine learning interatomic potentials. Developed as an extension of the atomic energy network ({\ae}net),…

Training deep graph neural networks (GNNs) poses a challenging task, as the performance of GNNs may suffer from the number of hidden message-passing layers. The literature has focused on the proposals of {over-smoothing} and…

Deep graph neural networks (GNNs) often suffer from oversmoothing, where node representations become overly homogeneous with increasing depth. While techniques like normalization, residual connections, and edge dropout have been proposed to…

I show that a software framework intended primarily for training of neural networks, PyTorch, is easily applied to a general function minimisation problem in science. The qualities of PyTorch of ease-of-use and very high efficiency are…

Deep learning frameworks have often focused on either usability or speed, but not both. PyTorch is a machine learning library that shows that these two goals are in fact compatible: it provides an imperative and Pythonic programming style…

Graph Neural Networks (GNNs) have emerged as the leading paradigm for solving graph analytical problems in various real-world applications. Nevertheless, GNNs could potentially render biased predictions towards certain demographic…