相关论文: Adversarial Stein Training for Graph Energy Models

Energy-Based Models (EBMs) present a flexible and appealing way to represent uncertainty. Despite recent advances, training EBMs on high-dimensional data remains a challenging problem as the state-of-the-art approaches are costly, unstable,…

Molecules in equilibrium follow a Boltzmann distribution, making the underlying energy landscape a physically grounded modeling objective. However, such landscapes are difficult to learn from data and, once learned, hard to sample from.…

We propose the novel framework for generative modelling using hybrid energy-based models. In our method we combine the interpretable input gradients of the robust classifier and Langevin Dynamics for sampling. Using the adversarial training…

The Energy-Based Model (EBM) framework is a very general approach to generative modeling that tries to learn and exploit probability distributions only defined though unnormalized scores. It has risen in popularity recently thanks to the…

Energy based models (EBMs) are appealing due to their generality and simplicity in likelihood modeling, but have been traditionally difficult to train. We present techniques to scale MCMC based EBM training on continuous neural networks,…

There has been a recent surge of interest in using machine learning to approximate density functional theory (DFT) in materials science. However, many of the most performant models are evaluated on large databases of computed properties of,…

We introduce the "Energy-based Generative Adversarial Network" model (EBGAN) which views the discriminator as an energy function that attributes low energies to the regions near the data manifold and higher energies to other regions.…

Graph neural network (GNN), as a powerful representation learning model on graph data, attracts much attention across various disciplines. However, recent studies show that GNN is vulnerable to adversarial attacks. How to make GNN more…

Metallic Glasses (MGs) are widely used materials that are stronger than steel while being shapeable as plastic. While understanding the structure-property relationship of MGs remains a challenge in materials science, studying their energy…

We perform the first adversarial robustness study into Graph Neural Networks (GNNs) that are provably more powerful than traditional Message Passing Neural Networks (MPNNs). In particular, we use adversarial robustness as a tool to uncover…

We explore the use of graph neural networks (GNNs) to model spatial processes in which there is no a priori graphical structure. Similar to finite element analysis, we assign nodes of a GNN to spatial locations and use a computational…

Heterophilic Graph Neural Networks (HGNNs) have shown promising results for semi-supervised learning tasks on graphs. Notably, most real-world heterophilic graphs are composed of a mixture of nodes with different neighbor patterns,…

Graph neural networks are a popular variant of neural networks that work with graph-structured data. In this work, we consider combining graph neural networks with the energy-based view of Grathwohl et al. (2019) with the aim of obtaining a…

Deep learning on graph structures has shown exciting results in various applications. However, few attentions have been paid to the robustness of such models, in contrast to numerous research work for image or text adversarial attack and…

We show that the bias of the approximate maximum-likelihood estimation (MLE) objective of a persistent chain energy-based model (EBM) is precisely equal to the thermodynamic excess work of an overdamped Langevin dynamical system. We then…

The development of self-supervised graph pre-training methods is a crucial ingredient in recent efforts to design robust graph foundation models (GFMs). Structure-based pre-training methods are under-explored yet crucial for downstream…

As a new approach to train generative models, \emph{generative adversarial networks} (GANs) have achieved considerable success in image generation. This framework has also recently been applied to data with graph structures. We propose…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

Recently, Graph Convolutional Networks (GCNs) have been widely studied for graph-structured data representation and learning. However, in many real applications, data are coming with multiple graphs, and it is non-trivial to adapt GCNs to…

Many large-scale knowledge graphs are now available and ready to provide semantically structured information that is regarded as an important resource for question answering and decision support tasks. However, they are built on rigid…