Related papers: Energy-based Epistemic Uncertainty for Graph Neura…

Energy-Based Models (EBMs) have proven to be a highly effective approach for modelling densities on finite-dimensional spaces. Their ability to incorporate domain-specific choices and constraints into the structure of the model through…

The identification of cancer genes is a critical yet challenging problem in cancer genomics research. Existing computational methods, including deep graph neural networks, fail to exploit the multilayered gene-gene interactions or provide…

In ill-posed inverse problems, it is commonly desirable to obtain insight into the full spectrum of plausible solutions, rather than extracting only a single reconstruction. Information about the plausible solutions and their likelihoods is…

This work proposes a method for using any generator network as the foundation of an Energy-Based Model (EBM). Our formulation posits that observed images are the sum of unobserved latent variables passed through the generator network and a…

Graph Neural Networks (GNNs) have become a prominent approach for learning from graph-structured data. However, their effectiveness can be significantly compromised when the graph structure is suboptimal. To address this issue, Graph…

Multitude of deep learning models have been proposed for node classification in graphs. However, they tend to perform poorly under labeled-data scarcity. Although Few-shot learning for graphs has been introduced to overcome this problem,…

Graph Neural Networks (GNNs) are powerful machine learning prediction models on graph-structured data. However, GNNs lack rigorous uncertainty estimates, limiting their reliable deployment in settings where the cost of errors is…

Graph neural networks (GNNs) integrate deep architectures and topological structure modeling in an effective way. However, the performance of existing GNNs would decrease significantly when they stack many layers, because of the…

Graph Neural Networks (GNNs) have shown remarkable performance across various domains, yet they often struggle with model bias, particularly in the presence of class imbalance. This bias can lead to suboptimal performance and unfair…

Quantifying predictive uncertainty is essential for real world machine learning applications, especially in scenarios requiring reliable and interpretable predictions. Many common parametric approaches rely on neural networks to estimate…

Graph Neural Networks (GNNs) are promising surrogates for quantum mechanical calculations as they establish unprecedented low errors on collections of molecular dynamics (MD) trajectories. Thanks to their fast inference times they promise…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…

Classifying nodes in a graph is a common problem. The ideal classifier must adapt to any imbalances in the class distribution. It must also use information in the clustering structure of real-world graphs. Existing Graph Neural Networks…

Graph neural networks (GNNs) demonstrate a robust capability for representation learning on graphs with complex structures, showcasing superior performance in various applications. The majority of existing GNNs employ a graph convolution…

We note that most existing approaches for molecular graph generation fail to guarantee the intrinsic property of permutation invariance, resulting in unexpected bias in generative models. In this work, we propose GraphEBM to generate…

As point cloud provides a natural and flexible representation usable in myriad applications (e.g., robotics and self-driving cars), the ability to synthesize point clouds for analysis becomes crucial. Recently, Xie et al. propose a…

Predicting the evolution of turbulent flows is central across science and engineering. Most studies rely on simulations with turbulence models, whose empirical simplifications introduce epistemic uncertainty. The Eigenspace Perturbation…

Generative models have shown strong generation ability while efficient likelihood estimation is less explored. Energy-based models~(EBMs) define a flexible energy function to parameterize unnormalized densities efficiently but are notorious…

We present energy-based generative flow networks (EB-GFN), a novel probabilistic modeling algorithm for high-dimensional discrete data. Building upon the theory of generative flow networks (GFlowNets), we model the generation process by a…

Graph neural networks (GNNs) are a popular class of machine learning models whose major advantage is their ability to incorporate a sparse and discrete dependency structure between data points. Unfortunately, GNNs can only be used when such…