相关论文: NeVAE: A Deep Generative Model for Molecular Graph…

Graph autoencoders are efficient at embedding graph-based data sets. Most graph autoencoder architectures have shallow depths which limits their ability to capture meaningful relations between nodes separated by multi-hops. In this paper,…

Molecular "fingerprints" encoding structural information are the workhorse of cheminformatics and machine learning in drug discovery applications. However, fingerprint representations necessarily emphasize particular aspects of the…

Reliable fault detection is an essential requirement for safe and efficient operation of complex mechanical systems in various industrial applications. Despite the abundance of existing approaches and the maturity of the fault detection…

Graphon is a nonparametric model that generates graphs with arbitrary sizes and can be induced from graphs easily. Based on this model, we propose a novel algorithmic framework called \textit{graphon autoencoder} to build an interpretable…

Graph neural networks have been used for a variety of learning tasks, such as link prediction, node classification, and node clustering. Among them, link prediction is a relatively under-studied graph learning task, with current…

Graphs are fundamental data structures which concisely capture the relational structure in many important real-world domains, such as knowledge graphs, physical and social interactions, language, and chemistry. Here we introduce a powerful…

Deep generative models are increasingly used for molecular discovery, with most recent approaches relying on equivariant graph neural networks (GNNs) under the assumption that explicit equivariance is essential for generating high-quality…

Natural systems with emergent behaviors often organize along low-dimensional subsets of high-dimensional spaces. For example, despite the tens of thousands of genes in the human genome, the principled study of genomics is fruitful because…

Deep neural networks are powerful tools for biomedical image segmentation. These models are often trained with heavy supervision, relying on pairs of images and corresponding voxel-level labels. However, obtaining segmentations of…

Deep generative models like variational autoencoders approximate the intrinsic geometry of high dimensional data manifolds by learning low-dimensional latent-space variables and an embedding function. The geometric properties of these…

Molecule property prediction is a fundamental problem for computer-aided drug discovery and materials science. Quantum-chemical simulations such as density functional theory (DFT) have been widely used for calculating the molecule…

We seek to automate the design of molecules based on specific chemical properties. In computational terms, this task involves continuous embedding and generation of molecular graphs. Our primary contribution is the direct realization of…

The application of deep learning to generative molecule design has shown early promise for accelerating lead series development. However, questions remain concerning how factors like training, dataset, and seed bias impact the technology's…

The (variational) graph auto-encoder is widely used to learn representations for graph-structured data. However, the formation of real-world graphs is a complicated and heterogeneous process influenced by latent factors. Existing encoders…

In generative modeling, tokenization simplifies complex data into compact, structured representations, creating a more efficient, learnable space. For high-dimensional visual data, it reduces redundancy and emphasizes key features for…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Graphs are ubiquitous in real-world scenarios and encompass a diverse range of tasks, from node-, edge-, and graph-level tasks to transfer learning. However, designing specific tasks for each type of graph data is often costly and lacks…

Generative deep neural networks used in machine learning, like the Variational Auto-Encoders (VAE), and Generative Adversarial Networks (GANs) produce new objects each time when asked to do so with the constraint that the new objects remain…

Tackling molecular optimization problems using conventional computational methods is challenging, because the determination of the optimized configuration is known to be an NP-hard problem. Recently, there has been increasing interest in…

Latent variable models like the Variational Auto-Encoder (VAE) are commonly used to learn representations of images. However, for downstream tasks like semantic classification, the representations learned by VAE are less competitive than…