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

We propose a framework using normalizing-flow based models, SELF-Referencing Embedded Strings, and multi-objective optimization that efficiently generates small molecules. With an initial training set of only 100 small molecules, FastFlows…

Flow-based generative models are a family of exact log-likelihood models with tractable sampling and latent-variable inference, hence conceptually attractive for modeling complex distributions. However, flow-based models are limited by…

Machine learning, particularly graph learning, is gaining increasing recognition for its transformative impact across various fields. One such promising application is in the realm of molecule design and discovery, notably within the…

Graphs are important data representations for describing objects and their relationships, which appear in a wide diversity of real-world scenarios. As one of a critical problem in this area, graph generation considers learning the…

Neural networks that compute over graph structures are a natural fit for problems in a variety of domains, including natural language (parse trees) and cheminformatics (molecular graphs). However, since the computation graph has a different…

This paper presents a novel generative model to synthesize fluid simulations from a set of reduced parameters. A convolutional neural network is trained on a collection of discrete, parameterizable fluid simulation velocity fields. Due to…

This paper builds on the connection between graph neural networks and traditional dynamical systems. We propose continuous graph neural networks (CGNN), which generalise existing graph neural networks with discrete dynamics in that they can…

Graph Neural Networks (GNNs) play a crucial role in various fields. However, most existing deep graph learning frameworks assume pre-stored static graphs and do not support training on graph streams. In contrast, many real-world graphs are…

We present a graph theory-based method to characterise flow defects and structural shifts in condensed matter. We explore the connection between dynamical properties, particularly the recently introduced concept of ''softness'', and…

Graph data structures are fundamental for studying connected entities. With an increase in the number of applications where data is represented as graphs, the problem of graph generation has recently become a hot topic. However, despite its…

Normalizing flow (NF) has gained popularity over traditional maximum likelihood based methods due to its strong capability to model complex data distributions. However, the standard approach, which maps the observed data to a normal…

The graph structure is a commonly used data storage mode, and it turns out that the low-dimensional embedded representation of nodes in the graph is extremely useful in various typical tasks, such as node classification, link prediction ,…

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…

In this paper, we present GGSD, a novel graph generative model based on 1) the spectral decomposition of the graph Laplacian matrix and 2) a diffusion process. Specifically, we propose to use a denoising model to sample eigenvectors and…

Formation mechanisms are fundamental to the study of complex networks, but learning them from observations is challenging. In real-world domains, one often has access only to the final constructed graph, instead of the full construction…

This work provides a comprehensive derivation of the parameter gradients for GATv2 [4], a widely used implementation of Graph Attention Networks (GATs). GATs have proven to be powerful frameworks for processing graph-structured data and,…

In genome-scale constraint-based metabolic models, gene deletion strategies are essential for achieving growth-coupled production, where cell growth and target metabolite synthesis occur simultaneously. Despite the inherently networked…

Graph generation aims to sample discrete node and edge attributes while satisfying coupled structural constraints. Diffusion models for graphs often adopt largely factorized forward-noising, and many flow-matching methods start from…

Multimodal datasets, where measurements are obtained from multiple sensors, have become central to many scientific domains. In unsupervised settings, most representation learning methods focus on identifying shared latent structures, such…

Recent literature has effectively leveraged diffusion models trained on continuous variables as priors for solving inverse problems. Notably, discrete diffusion models with discrete latent codes have shown strong performance, particularly…