Related papers: Adversarial Stein Training for Graph Energy Models

Energy-Based Models (EBMs) have been widely used for generative modeling. Contrastive Divergence (CD), a prevailing training objective for EBMs, requires sampling from the EBM with Markov Chain Monte Carlo methods (MCMCs), which leads to an…

Energy-based models (EBMs) offer a flexible framework for probabilistic modelling across various data domains. However, training EBMs on data in discrete or mixed state spaces poses significant challenges due to the lack of robust and fast…

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 ,…

This paper studies the vulnerability of Graph Neural Networks (GNNs) to adversarial attacks on node features and graph structure. Various methods have implemented adversarial training to augment graph data, aiming to bolster the robustness…

Graph Neural Networks (GNNs) learn from graph-structured data by passing local messages between neighboring nodes along edges on certain topological layouts. Typically, these topological layouts in modern GNNs are deterministically computed…

Inferring transient molecular structural dynamics from diffraction data is an ambiguous task that often requires different approximation methods. In this paper we present an attempt to tackle this problem using machine learning. While most…

Graph Neural Networks (GNNs) have paved the way for being a cornerstone in graph-related learning tasks. Yet, the ability of GNNs to capture structural interactions within graphs remains under-explored. In this work, we address this gap by…

Graph Neural Networks (GNNs) have shown success in various fields for learning from graph-structured data. This paper investigates the application of ensemble learning techniques to improve the performance and robustness of Graph Neural…

We introduce the Generalized Energy Based Model (GEBM) for generative modelling. These models combine two trained components: a base distribution (generally an implicit model), which can learn the support of data with low intrinsic…

Graph Neural Networks (GNN) rely on graph convolutions to learn features from network data. GNNs are stable to different types of perturbations of the underlying graph, a property that they inherit from graph filters. In this paper we…

We present a new method for evaluating and training unnormalized density models. Our approach only requires access to the gradient of the unnormalized model's log-density. We estimate the Stein discrepancy between the data density $p(x)$…

Energy-based models (EBMs) are a flexible class of deep generative models and are well-suited to capture complex dependencies in multimodal data. However, learning multimodal EBM by maximum likelihood requires Markov Chain Monte Carlo…

An energy-based model (EBM) is a popular generative framework that offers both explicit density and architectural flexibility, but training them is difficult since it is often unstable and time-consuming. In recent years, various training…

Graph neural network (GNN) explanations have largely been facilitated through post-hoc introspection. While this has been deemed successful, many post-hoc explanation methods have been shown to fail in capturing a model's learned…

We motivate Energy-Based Models (EBMs) as a promising model class for continual learning problems. Instead of tackling continual learning via the use of external memory, growing models, or regularization, EBMs change the underlying training…

We offer a study that connects robust discriminative classifiers trained with adversarial training (AT) with generative modeling in the form of Energy-based Models (EBM). We do so by decomposing the loss of a discriminative classifier and…

By reinterpreting a robust discriminative classifier as Energy-based Model (EBM), we offer a new take on the dynamics of adversarial training (AT). Our analysis of the energy landscape during AT reveals that untargeted attacks generate…

Graph embedding aims to transfer a graph into vectors to facilitate subsequent graph analytics tasks like link prediction and graph clustering. Most approaches on graph embedding focus on preserving the graph structure or minimizing the…

Retrosynthesis -- the process of identifying a set of reactants to synthesize a target molecule -- is of vital importance to material design and drug discovery. Existing machine learning approaches based on language models and graph neural…

Energy-based models (EBMs) are generative models that are usually trained via maximum likelihood estimation. This approach becomes challenging in generic situations where the trained energy is non-convex, due to the need to sample the Gibbs…