Related papers: Improving Molecular Graph Neural Network Explainab…

Ensuring proper generalization is a critical challenge in applying data-driven methods for solving inverse problems in imaging, as neural networks reconstructing an image must perform well across varied datasets and acquisition geometries.…

Graph neural networks (GNNs) have struggled to outperform traditional optimization methods on combinatorial problems, limiting their practical impact. We address this gap by introducing a novel chaining procedure for the graph alignment…

Optimization over trained machine learning models has applications including: verification, minimizing neural acquisition functions, and integrating a trained surrogate into a larger decision-making problem. This paper formulates and solves…

Graph neural networks (GNNs) have been applied to a large variety of applications in materials science and chemistry. Here, we recapitulate the graph construction for crystalline (periodic) materials and investigate its impact on the GNNs…

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 ,…

Real data collected from different applications that have additional topological structures and connection information are amenable to be represented as a weighted graph. Considering the node labeling problem, Graph Neural Networks (GNNs)…

Batch Normalization is an important approach to advancing deep learning since it allows multiple networks to train simultaneously. A problem arises when normalizing along the batch dimension because B.N.'s error increases significantly as…

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of…

Graphs are ubiquitous in social networks and biochemistry, where Graph Neural Networks (GNN) are the state-of-the-art models for prediction. Graphs can be evolving and it is vital to formally model and understand how a trained GNN responds…

The inference of gene regulatory networks (GRNs) is a foundational stride towards deciphering the fundamentals of complex biological systems. Inferring a possible regulatory link between two genes can be formulated as a link prediction…

Regularization is critical for solving ill-posed geophysical inverse problems. Explicit regularization is often used, but there are opportunities to explore the implicit regularization effects that are inherent in a Neural Network…

Graph neural networks (GNNs) have limited expressive power, failing to represent many graph classes correctly. While more expressive graph representation learning (GRL) alternatives can distinguish some of these classes, they are…

Despite recent advances in representation learning in hypercomplex (HC) space, this subject is still vastly unexplored in the context of graphs. Motivated by the complex and quaternion algebras, which have been found in several contexts to…

Graph Neural Networks (GNNs) are widely used for graph representation learning. Despite its prevalence, GNN suffers from two drawbacks in the graph classification task, the neglect of graph-level relationships, and the generalization issue.…

Reconstructing a gene network from high-throughput molecular data is often a challenging task, as the number of parameters to estimate easily is much larger than the sample size. A conventional remedy is to regularize or penalize the model…

Two architectures that generalize convolutional neural networks (CNNs) for the processing of signals supported on graphs are introduced. We start with the selection graph neural network (GNN), which replaces linear time invariant filters…

Graph Neural Networks (GNNs), particularly Graph Convolutional Neural Networks (GCNNs), have emerged as pivotal instruments in machine learning and signal processing for processing graph-structured data. This paper proposes an analysis…

Overparameterized neural networks can be highly accurate on average on an i.i.d. test set yet consistently fail on atypical groups of the data (e.g., by learning spurious correlations that hold on average but not in such groups).…

Binary Neural Network (BNN) shows its predominance in reducing the complexity of deep neural networks. However, it suffers severe performance degradation. One of the major impediments is the large quantization error between the…

Regularization plays an important role in generalization of deep neural networks, which are often prone to overfitting with their numerous parameters. L1 and L2 regularizers are common regularization tools in machine learning with their…