相关论文: PEnGUiN: Partially Equivariant Graph NeUral Networ…

Graph neural networks (GNN) represent an emerging line of deep learning models that operate on graph structures. It is becoming more and more popular due to its high accuracy achieved in many graph-related tasks. However, GNN is not as well…

Social recommendation based on social network has achieved great success in improving the performance of recommendation system. Since social network (user-user relations) and user-item interactions are both naturally represented as…

Graph neural network (GNN) is a popular tool to learn the lower-dimensional representation of a graph. It facilitates the applicability of machine learning tasks on graphs by incorporating domain-specific features. There are various options…

Graph Neural Networks (GNNs) excel at learning from structured data, yet fairness in regression tasks remains underexplored. Existing approaches mainly target classification and representation-level debiasing, which cannot fully address the…

Equivariant Graph Neural Networks (GNNs) that incorporate E(3) symmetry have achieved significant success in various scientific applications. As one of the most successful models, EGNN leverages a simple scalarization technique to perform…

Graph neural networks (GNNs) have achieved remarkable success in node classification. Building on this progress, heterogeneous graph neural networks (HGNNs) integrate relation types and node and edge semantics to leverage heterogeneous…

The accurate prediction of changes in protein stability under multiple amino acid substitutions is essential for realising true in-silico protein re-design. To this purpose, we propose improvements to state-of-the-art Deep learning (DL)…

Graph neural networks (GNNs) demonstrate outstanding performance in a broad range of applications. While the majority of GNN applications assume that a graph structure is given, some recent methods substantially expanded the applicability…

Deep neural networks have enabled researchers to create powerful generalized frameworks, such as transformers, that can be used to solve well-studied problems in various application domains, such as text and image. However, such generalized…

Quantum Neural Networks (QNNs) are suggested as one of the quantum algorithms which can be efficiently simulated with a low depth on near-term quantum hardware in the presence of noises. However, their performance highly relies on choosing…

Neural network parameterizations exhibit inherent symmetries that yield multiple equivalent minima within the loss landscape. Scale Graph Metanetworks (ScaleGMNs) explicitly leverage these symmetries by proposing an architecture equivariant…

Graph neural networks (GNNs) have received great attention due to their success in various graph-related learning tasks. Several GNN frameworks have then been developed for fast and easy implementation of GNN models. Despite their…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

Heterogeneous Graph Neural Networks (HGNNs) are powerful tools for deep learning on heterogeneous graphs. Typical HGNNs require repetitive message passing during training, limiting efficiency for large-scale real-world graphs. Recent…

We present a natural extension to E(n)-equivariant graph neural networks that uses multiple equivariant vectors per node. We formulate the extension and show that it improves performance across different physical systems benchmark tasks,…

Graph Neural Networks (GNNs) are emerging ML models to analyze graph-structure data. Graph Neural Network (GNN) execution involves both compute-intensive and memory-intensive kernels, the latter dominates the total time, being significantly…

The advent of Graph Neural Networks (GNNs) has revolutionized the field of machine learning, offering a novel paradigm for learning on graph-structured data. Unlike traditional neural networks, GNNs are capable of capturing complex…

Optical spectroscopies provide a powerful tool for harnessing light-matter interactions for unraveling complex electronic features such as the flat bands and nontrivial topologies of materials. These insights are crucial for the development…

Many real-world graphs (networks) are heterogeneous with different types of nodes and edges. Heterogeneous graph embedding, aiming at learning the low-dimensional node representations of a heterogeneous graph, is vital for various…

Graph neural networks (GNNs) are widely used as surrogates for costly experiments and first-principles simulations to study the behavior of compounds at atomistic scale, and their architectural complexity is constantly increasing to enable…