相关论文: Efficient, Interpretable Graph Neural Network Repr…

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for…

Photonic neural networks perform brain-inspired computations using photons instead of electrons that can achieve substantially improved computing performance. However, existing architectures can only handle data with regular structures,…

Graph neural network (GNN) models are increasingly being used for the classification of electroencephalography (EEG) data. However, GNN-based diagnosis of neurological disorders, such as Alzheimer's disease (AD), remains a relatively…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

By folding into particular 3D structures, proteins play a key role in living beings. To learn meaningful representation from a protein structure for downstream tasks, not only the global backbone topology but the local fine-grained…

The increasing CO2 level is a critical concern and suitable materials are needed to capture such gases from the environment. While experimental and conventional computational methods are useful in finding such materials, they are usually…

Graph data often exhibits complex geometric heterogeneity, where structures with varying local curvature, such as tree-like hierarchies and dense communities, coexist within a single network. Existing geometric GNNs, which embed graphs into…

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…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Neural representations have emerged as a new paradigm for applications in rendering, imaging, geometric modeling, and simulation. Compared to traditional representations such as meshes, point clouds, or volumes they can be flexibly…

Graphs serve as fundamental descriptors for systems composed of interacting elements, capturing a wide array of data types, from molecular interactions to social networks and knowledge graphs. In this paper, we present an exhaustive review…

Learning and reasoning about 3D molecular structures with varying size is an emerging and important challenge in machine learning and especially in drug discovery. Equivariant Graph Neural Networks (GNNs) can simultaneously leverage the…

Graph Neural Networks have recently become a prevailing paradigm for various high-impact graph analytical problems. Existing efforts can be mainly categorized as spectral-based and spatial-based methods. The major challenge for the former…

Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…

Tiered graph autoencoders provide the architecture and mechanisms for learning tiered latent representations and latent spaces for molecular graphs that explicitly represent and utilize groups (e.g., functional groups). This enables the…

Graph-structured data ubiquitously appears in science and engineering. Graph neural networks (GNNs) are designed to exploit the relational inductive bias exhibited in graphs; they have been shown to outperform other forms of neural networks…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

Graph embedding algorithms are used to efficiently represent (encode) a graph in a low-dimensional continuous vector space that preserves the most important properties of the graph. One aspect that is often overlooked is whether the graph…

2D image understanding is a complex problem within computer vision, but it holds the key to providing human-level scene comprehension. It goes further than identifying the objects in an image, and instead, it attempts to understand the…

Radio-Frequency (RF) imaging concerns the digital recreation of the surfaces of scene objects based on the scattered field at distributed receivers. To solve this difficult inverse scattering problems, data-driven methods are often employed…