相关论文: Physics-aware Graph Neural Network for Accurate RN…

Dense suspensions often exhibit shear thickening, characterized by a dramatic increase in viscosity under large external forcing. This behavior has recently been linked to the formation of a system-spanning frictional contact network (FCN),…

Correctly capturing intraoperative brain shift in image-guided neurosurgical procedures is a critical task for aligning preoperative data with intraoperative geometry for ensuring accurate surgical navigation. While the finite element…

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…

Ground-state 3D geometries of molecules are essential for many molecular analysis tasks. Modern quantum mechanical methods can compute accurate 3D geometries but are computationally prohibitive. Currently, an efficient alternative to…

Graph Convolutional Neural Networks (GCNNs) are generalizations of CNNs to graph-structured data, in which convolution is guided by the graph topology. In many cases where graphs are unavailable, existing methods manually construct graphs…

The Human Genome Project has led to an exponential increase in data related to the sequence, structure, and function of biomolecules. Bioinformatics is an interdisciplinary research field that primarily uses computational methods to analyze…

Graph neural networks (GNNs) are a well-regarded tool for learned control of networked dynamical systems due to their ability to be deployed in a distributed manner. However, current distributed GNN architectures assume that all nodes in…

3D shape representation and its processing have substantial effects on 3D shape recognition. The polygon mesh as a 3D shape representation has many advantages in computer graphics and geometry processing. However, there are still some…

Modeling 3D dynamics is a fundamental problem in multi-body systems across scientific and engineering domains and has important practical implications in object trajectory prediction and simulation. While recent GNN-based approaches have…

Graph neural networks (GNNs) aim to learn well-trained representations in a lower-dimension space for downstream tasks while preserving the topological structures. In recent years, attention mechanism, which is brilliant in the fields of…

Molecular property prediction is one of the fastest-growing applications of deep learning with critical real-world impacts. Including 3D molecular structure as input to learned models improves their performance for many molecular tasks.…

The field of geometric deep learning has had a profound impact on the development of innovative and powerful graph neural network architectures. Disciplines such as computer vision and computational biology have benefited significantly from…

Graph neural networks have emerged as a promising approach for the analysis of non-Euclidean data such as meshes. In medical imaging, mesh-like data plays an important role for modelling anatomical structures, and shape classification can…

Expanding the scope of graph-based, deep-learning models to noncovalent protein-ligand interactions has earned increasing attention in structure-based drug design. Modeling the protein-ligand interactions with graph neural networks (GNNs)…

Graph Convolutional Networks (GCNs) have recently become the primary choice for learning from graph-structured data, superseding hash fingerprints in representing chemical compounds. However, GCNs lack the ability to take into account the…

Graph neural networks (GNNs) are a class of neural networks that allow to efficiently perform inference on data that is associated to a graph structure, such as, e.g., citation networks or knowledge graphs. While several variants of GNNs…

As they carry great potential for modeling complex interactions, graph neural network (GNN)-based methods have been widely used to predict quantum mechanical properties of molecules. Most of the existing methods treat molecules as molecular…

Much of the recent work on learning molecular representations has been based on Graph Convolution Networks (GCN). These models rely on local aggregation operations and can therefore miss higher-order graph properties. To remedy this, we…

Convolutional neural network (CNN) slides a kernel over the whole image to produce an output map. This kernel scheme reduces the number of parameters with respect to a fully connected neural network (NN). While CNN has proven to be an…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…