相关论文: A Two-Step Graph Convolutional Decoder for Molecul…

In this paper, we propose Multiresolution Equivariant Graph Variational Autoencoders (MGVAE), the first hierarchical generative model to learn and generate graphs in a multiresolution and equivariant manner. At each resolution level, MGVAE…

Our work introduces an innovative approach to graph learning by leveraging Hyperdimensional Computing. Graphs serve as a widely embraced method for conveying information, and their utilization in learning has gained significant attention.…

Recent face generation methods have tried to synthesize faces based on the given contour condition, like a low-resolution image or sketch. However, the problem of identity ambiguity remains unsolved, which usually occurs when the contour is…

We introduce a novel encoder-decoder architecture to embed functional processes into latent vector spaces. This embedding can then be decoded to sample the encoded functions over any arbitrary domain. This autoencoder generalizes the…

There has been exciting progress in generating images from natural language or layout conditions. However, these methods struggle to faithfully reproduce complex scenes due to the insufficient modeling of multiple objects and their…

The decoupled Graph Convolutional Network (GCN), a recent development of GCN that decouples the neighborhood aggregation and feature transformation in each convolutional layer, has shown promising performance for graph representation…

Estimating three-dimensional conformations of a molecular graph allows insight into the molecule's biological and chemical functions. Fast generation of valid conformations is thus central to molecular modeling. Recent advances in…

Searching new molecules in areas like drug discovery often starts from the core structures of candidate molecules to optimize the properties of interest. The way as such has called for a strategy of designing molecules retaining a…

Dual-energy computed tomography (DECT) is a promising technology that has shown a number of clinical advantages over conventional X-ray CT, such as improved material identification, artifact suppression, etc. For proton therapy treatment…

Molecular graphs generally contain subgraphs (known as groups) that are identifiable and significant in composition, functionality, geometry, etc. Flat latent representations (node embeddings or graph embeddings) fail to represent, and…

Graph neural networks (GNNs) have emerged as powerful tools to accurately predict materials and molecular properties in computational discovery pipelines. In this article, we exploit the invertible nature of these neural networks to…

Streets networks provide an invaluable source of information about the different temporal and spatial patterns emerging in our cities. These streets are often represented as graphs where intersections are modelled as nodes and streets as…

We propose a novel semantic segmentation algorithm by learning a deconvolution network. We learn the network on top of the convolutional layers adopted from VGG 16-layer net. The deconvolution network is composed of deconvolution and…

In this paper we propose a deep neural network model with an encoder-decoder architecture that translates images of math formulas into their LaTeX markup sequences. The encoder is a convolutional neural network (CNN) that transforms images…

We present a novel generative method for the creation of city-scale road layouts. While the output of recent methods is limited in both size of the covered area and diversity, our framework produces large traversable graphs of high quality…

The genetic code structure into distinct multiplet-classes as well as the numeric degeneracies of the latter are revealed by a two-step process. First, an empirical inventory of the degeneracies (of the shuffled multiplets) in two specific…

Most earlier 3D structure-based molecular generation approaches follow an atom-wise paradigm, incrementally adding atoms to a partially built molecular fragment within protein pockets. These methods, while effective in designing tightly…

Training of semantic segmentation models for material analysis requires micrographs and their corresponding masks. It is quite unlikely that perfect masks will be drawn, especially at the edges of objects, and sometimes the amount of data…

We introduce GraViti, a transformer-based graph-level variational autoencoder that maps entire graphs to compact latent vectors. This design produces a true graph-level latent space that supports smooth interpolation, property-guided…

Applying machine learning to molecules is challenging because of their natural representation as graphs rather than vectors.Several architectures have been recently proposed for deep learning from molecular graphs, but they suffer from…