Related papers: Symmetry-Aware GFlowNets

Simulating complex dynamics like fluids with traditional simulators is computationally challenging. Deep learning models have been proposed as an efficient alternative, extending or replacing parts of traditional simulators. We investigate…

Graph neural networks (GNNs) are commonly described as being permutation equivariant with respect to node relabeling in the graph. This symmetry of GNNs is often compared to the translation equivariance of Euclidean convolution neural…

Graph neural networks (GNNs) are conventionally trained on a per-domain, per-task basis. It creates a significant barrier in transferring the acquired knowledge to different, heterogeneous data setups. This paper introduces GraphBridge, a…

Spectral-based graph neural networks (SGNNs) have been attracting increasing attention in graph representation learning. However, existing SGNNs are limited in implementing graph filters with rigid transforms (e.g., graph Fourier or…

We propose AGS-GNN, a novel attribute-guided sampling algorithm for Graph Neural Networks (GNNs) that exploits node features and connectivity structure of a graph while simultaneously adapting for both homophily and heterophily in graphs.…

We present Gradient Gating (G$^2$), a novel framework for improving the performance of Graph Neural Networks (GNNs). Our framework is based on gating the output of GNN layers with a mechanism for multi-rate flow of message passing…

Generative modeling of physical systems, such as molecules, requires learning distributions that are invariant under global symmetries, such as rotations in three-dimensional space. Equivariant diffusion and flow matching models can…

We introduce a novel training principle for probabilistic models that is an alternative to maximum likelihood. The proposed Generative Stochastic Networks (GSN) framework is based on learning the transition operator of a Markov chain whose…

Recent advancement in generative models have demonstrated remarkable performance across various data modalities. Beyond their typical use in data synthesis, these models play a crucial role in distribution matching tasks such as latent…

Generative AI (GenAI) has revolutionized data-driven modeling by enabling the synthesis of high-dimensional data across various applications, including image generation, language modeling, biomedical signal processing, and anomaly…

Graph Neural Networks (GNNs) achieve state-of-the-art performance in various graph-related tasks. However, the black-box nature often limits their interpretability and trustworthiness. Numerous explainability methods have been proposed to…

In recent years, Graph Neural Networks (GNNs) have made significant advancements, particularly in tasks such as node classification, link prediction, and graph representation. However, challenges arise from biases that can be hidden not…

Accurate simulation of granular flow dynamics is crucial for assessing various geotechnical risks, including landslides and debris flows. Granular flows involve a dynamic rearrangement of particles exhibiting complex transitions from…

In generative modeling, we often wish to produce samples that maximize a user-specified reward such as aesthetic quality or alignment with human preferences, a problem known as \textit{guidance}. Despite their widespread use, existing…

Design of de novo biological sequences with desired properties, like protein and DNA sequences, often involves an active loop with several rounds of molecule ideation and expensive wet-lab evaluations. These experiments can consist of…

Recently, generative machine-learning models have gained popularity in physics, driven by the goal of improving the efficiency of Markov chain Monte Carlo techniques and of exploring their potential in capturing experimental data…

Graph neural networks (GNNs) have emerged as the mainstream paradigm for graph representation learning due to their effective message aggregation. However, this advantage also amplifies biases inherent in graph topology, raising fairness…

Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…

Mesh-based simulation using Graph Neural Networks (GNNs) has been recognized as a promising approach for modeling fluid dynamics. However, the mesh refinement techniques which allocate finer resolution to regions with steep gradients can…

Due to mutual interference between users, power allocation problems in wireless networks are often non-convex and computationally challenging. Graph neural networks (GNNs) have recently emerged as a promising approach to tackling these…