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Spin-glasses are universal models that can capture complex behavior of many-body systems at the interface of statistical physics and computer science including discrete optimization, inference in graphical models, and automated reasoning.…
Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…
Graph neural networks (GNNs) have become a workhorse approach for learning from data defined over irregular domains, typically by implicitly assuming that the data structure is represented by a homophilic graph. However, recent works have…
Machine learning (ML) methods have gained increasing popularity in exploring and developing new materials. More specifically, graph neural network (GNN) has been applied in predicting material properties. In this work, we develop a novel…
We address the problem of improving the performance and in particular the sample complexity of deep neural networks by enforcing and guaranteeing invariances to symmetry transformations rather than learning them from data. Group-equivariant…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
Deep Neural Networks (DNNs) share important similarities with structural glasses. Both have many degrees of freedom, and their dynamics are governed by a high-dimensional, non-convex landscape representing either the loss or energy,…
While Graph Neural Network (GNN) has shown superiority in learning node representations of homogeneous graphs, leveraging GNN on heterogeneous graphs remains a challenging problem. The dominating reason is that GNN learns node…
Graph-based neural network models are gaining traction in the field of representation learning due to their ability to uncover latent topological relationships between entities that are otherwise challenging to identify. These models have…
A common theoretical approach to understanding neural networks is to take an infinite-width limit, at which point the outputs become Gaussian process (GP) distributed. This is known as a neural network Gaussian process (NNGP). However, the…
Knowledge representation learning has been commonly adopted to incorporate knowledge graph (KG) into various online services. Although existing knowledge representation learning methods have achieved considerable performance improvement,…
Numerical simulators are essential tools in the study of natural fluid-systems, but their performance often limits application in practice. Recent machine-learning approaches have demonstrated their ability to accelerate spatio-temporal…
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…
Neural networks that process the parameters of other neural networks find applications in domains as diverse as classifying implicit neural representations, generating neural network weights, and predicting generalization errors. However,…
Graph Neural Networks (GNNs) have emerged as a notorious alternative to address learning problems dealing with non-Euclidean datasets. However, although most works assume that the graph is perfectly known, the observed topology is prone to…
Graph neural networks (GNNs) have excelled in predictive modeling for both crystals and molecules, owing to the expressiveness of graph representations. High-entropy alloys (HEAs), however, lack chemical long-range order, limiting the…
Graph neural networks (GNNs) are a powerful tool to learn representations on graphs by iteratively aggregating features from node neighbourhoods. Many variant models have been proposed, but there is limited understanding on both how to…
Graph prediction problems prevail in data analysis and machine learning. The inverse prediction problem, namely to infer input data from given output labels, is of emerging interest in various applications. In this work, we develop…
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…
Although graph neural networks (GNNs) have made great progress recently on learning from graph-structured data in practice, their theoretical guarantee on generalizability remains elusive in the literature. In this paper, we provide a…