相关论文: ChiENN: Embracing Molecular Chirality with Graph N…

Graph neural networks (GNNs) are deep learning architectures for machine learning problems on graphs. It has recently been shown that the expressiveness of GNNs can be characterised precisely by the combinatorial Weisfeiler-Leman algorithms…

The prosperity of computer vision (CV) and natural language procession (NLP) in recent years has spurred the development of deep learning in many other domains. The advancement in machine learning provides us with an alternative option…

Graph Neural Networks (GNNs) are a class of neural networks designed to extract information from the graphical structure of data. Graph Convolutional Networks (GCNs) are a widely used type of GNN for transductive graph learning problems…

Leveraging domain knowledge including fingerprints and functional groups in molecular representation learning is crucial for chemical property prediction and drug discovery. When modeling the relation between graph structure and molecular…

Graph Neural Networks (GNNs) have become a central tool for learning on graph-structured data, yet their applicability to real-world systems remains limited by key challenges such as scalability, temporality, directionality, data…

Spherical equivariant graph neural networks (EGNNs) provide a principled framework for learning on three-dimensional molecular and biomolecular systems, where predictions must respect the rotational symmetries inherent in physics. These…

Graph Neural Network (GNN) has been demonstrated its effectiveness in dealing with non-Euclidean structural data. Both spatial-based and spectral-based GNNs are relying on adjacency matrix to guide message passing among neighbors during…

Graph Neural Networks (GNNs) have emerged as the predominant approach for learning over graph-structured data. However, most GNNs operate as black-box models and require post-hoc explanations, which may not suffice in high-stakes scenarios…

The exploration of Graph Neural Networks (GNNs) for processing graph-structured data has expanded, particularly their potential for causal analysis due to their universal approximation capabilities. Anticipated to significantly enhance…

One significant challenge of exploiting Graph neural networks (GNNs) in real-life scenarios is that they are always treated as black boxes, therefore leading to the requirement of interpretability. To address this, model-level…

In the last decade or so, we have witnessed deep learning reinvigorating the machine learning field. It has solved many problems in the domains of computer vision, speech recognition, natural language processing, and various other tasks…

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…

We propose two graph neural network layers for graphs with features in a Riemannian manifold. First, based on a manifold-valued graph diffusion equation, we construct a diffusion layer that can be applied to an arbitrary number of nodes and…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

We introduce a novel equivariant graph neural network (GNN) architecture designed to predict the tensorial response properties of molecules. Unlike traditional frameworks that focus on regressing scalar quantities and derive tensorial…

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Heterogeneous molecular entities and their interactions, commonly depicted as a network, are crucial for advancing our systems-level understanding of biology. With recent advancements in high-throughput data generation and a significant…

Graph Neural Networks (GNNs) have achieved great success in representing data with dependencies by recursively propagating and aggregating messages along the edges. However, edges in real-world graphs often have varying degrees of…

Entity interaction prediction is essential in many important applications such as chemistry, biology, material science, and medical science. The problem becomes quite challenging when each entity is represented by a complex structure,…

Graph Neural Networks (GNNs), a generalization of neural networks to graph-structured data, are often implemented using message passes between entities of a graph. While GNNs are effective for node classification, link prediction and graph…