相关论文: GraphDF: A Discrete Flow Model for Molecular Graph…

Deep learning on graphs has become a popular research topic with many applications. However, past work has concentrated on learning graph embedding tasks, which is in contrast with advances in generative models for images and text. Is it…

Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as…

Generation of graphs is a major challenge for real-world tasks that require understanding the complex nature of their non-Euclidean structures. Although diffusion models have achieved notable success in graph generation recently, they are…

Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…

Recent advances in deep learning have accelerated its use in various applications, such as cellular image analysis and molecular discovery. In molecular discovery, a generative adversarial network (GAN), which comprises a discriminator to…

The discovery of new molecules based on the original chemical molecule distributions is of great importance in medicine. The graph transformer, with its advantages of high performance and scalability compared to traditional graph networks,…

The de novo generation of molecules with desirable properties is a critical challenge, where diffusion models are computationally intensive and autoregressive models struggle with error propagation. In this work, we introduce the Graph…

Denoising diffusion probabilistic models and score-matching models have proven to be very powerful for generative tasks. While these approaches have also been applied to the generation of discrete graphs, they have, so far, relied on…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Diffusion models form an important class of generative models today, accounting for much of the state of the art in cutting edge AI research. While numerous extensions beyond image and video generation exist, few of such approaches address…

Recently, deep generative models have revealed itself as a promising way of performing de novo molecule design. However, previous research has focused mainly on generating SMILES strings instead of molecular graphs. Although current graph…

Graphs are a fundamental abstraction for modeling relational data. However, graphs are discrete and combinatorial in nature, and learning representations suitable for machine learning tasks poses statistical and computational challenges. In…

Learning distributions of graphs can be used for automatic drug discovery, molecular design, complex network analysis, and much more. We present an improved framework for learning generative models of graphs based on the idea of deep state…

Generating graph structures is a challenging problem due to the diverse representations and complex dependencies among nodes. In this paper, we introduce Graph Variational Recurrent Neural Network (GraphVRNN), a probabilistic autoregressive…

In the realm of generative models for graphs, extensive research has been conducted. However, most existing methods struggle with large graphs due to the complexity of representing the entire joint distribution across all node pairs and…

In this work, we provide a theoretical understanding of the framelet-based graph neural networks through the perspective of energy gradient flow. By viewing the framelet-based models as discretized gradient flows of some energy, we show it…

Deep generative models have achieved great success in areas such as image, speech, and natural language processing in the past few years. Thanks to the advances in graph-based deep learning, and in particular graph representation learning,…

The task of deducing three-dimensional molecular configurations from their two-dimensional graph representations holds paramount importance in the fields of computational chemistry and pharmaceutical development. The rapid advancement of…

Graph generation generally aims to create new graphs that closely align with a specific graph distribution. Existing works often implicitly capture this distribution through the optimization of generators, potentially overlooking the…

Denoising models such as Diffusion or Flow Matching have recently advanced generative modeling for discrete structures, yet most approaches either operate directly in the discrete state space, causing abrupt state changes. We introduce…