Related papers: Graph Neural Networks for Molecules

Graph neural networks (GNNs) have emerged as a powerful tool for effectively mining and learning from graph-structured data, with applications spanning numerous domains. However, most research focuses on static graphs, neglecting the…

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…

Graph neural networks (GNNs) have achieved great success in many scenarios with graph-structured data. However, in many real applications, there are three issues when applying GNNs: graphs are unknown, nodes have noisy features, and graphs…

Classical graph algorithms work well for combinatorial problems that can be thoroughly formalized and abstracted. Once the algorithm is derived, it generalizes to instances of any size. However, developing an algorithm that handles complex…

Functional groups (FGs) are molecular substructures that are served as a foundation for analyzing and predicting chemical properties of molecules. Automatic discovery of FGs will impact various fields of research, including medicinal…

In many ways, graphs are the main modality of data we receive from nature. This is due to the fact that most of the patterns we see, both in natural and artificial systems, are elegantly representable using the language of graph structures.…

Graph neural networks are widely used to learn global representations of graphs, which are then used for regression or classification tasks. Typically, the graphs in such data sets are connected, i.e. each training sample consists of a…

Extracting informative representations of molecules using Graph neural networks (GNNs) is crucial in AI-driven drug discovery. Recently, the graph research community has been trying to replicate the success of self-supervised pretraining in…

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…

Graph neural networks are deep neural networks designed for graphs with attributes attached to nodes or edges. The number of research papers in the literature concerning these models is growing rapidly due to their impressive performance on…

Graph neural networks (GNNs) are a powerful architecture for tackling graph learning tasks, yet have been shown to be oblivious to eminent substructures such as cycles. We present TOGL, a novel layer that incorporates global topological…

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…

Graph Neural Networks (GNNs) have received a lot of interest in the recent times. From the early spectral architectures that could only operate on undirected graphs per a transductive learning paradigm to the current state of the art…

One of the hot topics in machine learning is the field of GNN. The complexity of graph data has imposed significant challenges on existing machine learning algorithms. Recently, many studies on extending deep learning approaches for graph…

Graph neural networks (GNNs) are typically applied to static graphs that are assumed to be known upfront. This static input structure is often informed purely by insight of the machine learning practitioner, and might not be optimal for the…

Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…

Graph Neural Networks (GNNs) have become the leading paradigm for learning on (static) graph-structured data. However, many real-world systems are dynamic in nature, since the graph and node/edge attributes change over time. In recent…

Graph Neural Networks (GNNs) have become powerful tools for learning from graph-structured data, finding applications across diverse domains. However, as graph sizes and connectivity increase, standard GNN training methods face significant…

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…

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…