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We develop Structured-Knowledge-Informed Neural Networks (SKINNs), a unified estimation framework that embeds theoretical, simulated, previously learned, or cross-domain insights as differentiable constraints within flexible neural function…

Recent progress in Graph Neural Networks (GNNs) has greatly enhanced the ability to model complex molecular structures for predicting properties. Nevertheless, molecular data encompasses more than just graph structures, including textual…

Nowadays the development of new functional materials/chemical compounds using machine learning (ML) techniques is a hot topic and includes several crucial steps, one of which is the choice of chemical structure representation. Classical…

Graph Neural Networks (GNNs) are a framework for graph representation learning, where a model learns to generate low dimensional node embeddings that encapsulate structural and feature-related information. GNNs are usually trained in an…

Graph convolutional neural networks (GCNN) have been successfully applied to many different graph based learning tasks including node and graph classification, matrix completion, and learning of node embeddings. Despite their impressive…

Graph Neural Networks (GNNs) are widely adopted for fault diagnosis in microservice systems, premised on their ability to model service dependencies. However, the necessity of explicit graph structures remains underexamined, as existing…

Incorporating inductive biases into ML models is an active area of ML research, especially when ML models are applied to data about the physical world. Equivariant Graph Neural Networks (GNNs) have recently become a popular method for…

This paper presents a new family of backpropagation-free neural architectures, Gated Linear Networks (GLNs). What distinguishes GLNs from contemporary neural networks is the distributed and local nature of their credit assignment mechanism;…

Differentiable physical simulators are proving to be valuable tools for developing data-driven models for computational fluid dynamics (CFD). In particular, these simulators enable end-to-end training of machine learning (ML) models…

The spread of machine learning techniques coupled with the availability of high-quality experimental and numerical data has significantly advanced numerous applications in fluid mechanics. Notable among these are the development of data…

Graph Neural Network (GNN) is an emerging technique for graph-based learning tasks such as node classification. In this work, we reveal the vulnerability of GNN to the imbalance of node labels. Traditional solutions for imbalanced…

To read the final version please go to IEEE TGRS on IEEE Xplore. Convolutional neural networks (CNNs) have been attracting increasing attention in hyperspectral (HS) image classification, owing to their ability to capture spatial-spectral…

Graph Neural Networks (GNNs) have become a standard approach for learning from graph-structured data. However, their reliance on parametric classifiers (most often linear softmax layers) limits interpretability and sometimes hinders…

Federated Graph Learning (FGL) is tasked with training machine learning models, such as Graph Neural Networks (GNNs), for multiple clients, each with its own graph data. Existing methods usually assume that each client has both node…

We introduce methods for obtaining pretrained Geometric Neural Operators (GNPs) that can serve as basal foundation models for use in obtaining geometric features. These can be used within data processing pipelines for machine learning tasks…

Convolutional neural networks (CNNs) have achieved great success on grid-like data such as images, but face tremendous challenges in learning from more generic data such as graphs. In CNNs, the trainable local filters enable the automatic…

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Graph Neural Networks (GNNs) are emerging as powerful tools for nonlinear Model Order Reduction (MOR) of time-dependent parameterized Partial Differential Equations (PDEs). However, existing methodologies struggle to combine geometric…

Recent works have impressively demonstrated that there exists a subnetwork in randomly initialized convolutional neural networks (CNNs) that can match the performance of the fully trained dense networks at initialization, without any…

Effectively predicting molecular interactions has the potential to accelerate molecular dynamics by multiple orders of magnitude and thus revolutionize chemical simulations. Graph neural networks (GNNs) have recently shown great successes…