Related papers: SPECTRA: Spectral Domain-Aware Graph Generation fo…

Graph Learning (GL) is at the core of inference and analysis of connections in data mining and machine learning (ML). By observing a dataset of graph signals, and considering specific assumptions, Graph Signal Processing (GSP) tools can…

Molecular property calculations are the bedrock of chemical physics. High-fidelity \textit{ab initio} modeling techniques for computing the molecular properties can be prohibitively expensive, and motivate the development of…

The prediction of molecular properties is a crucial task in the field of material and drug discovery. The potential benefits of using deep learning techniques are reflected in the wealth of recent literature. Still, these techniques are…

Spectral Graph Neural Networks (GNNs) have achieved tremendous success in graph learning. As an essential part of spectral GNNs, spectral graph convolution extracts crucial frequency information in graph data, leading to superior…

Unsupervised domain adaptation (UDA) is a pivotal form in machine learning to extend the in-domain model to the distinctive target domains where the data distributions differ. Most prior works focus on capturing the inter-domain…

The scene graph generation (SGG) task aims to detect visual relationship triplets, i.e., subject, predicate, object, in an image, providing a structural vision layout for scene understanding. However, current models are stuck in common…

Understanding the spectral properties of kernels offers a principled perspective on generalization and representation quality. While deep models achieve state-of-the-art accuracy in molecular property prediction, kernel methods remain…

Structure aware graph generation aims to generate graphs that satisfy given topological properties. It has applications in domains such as drug discovery, social network modeling, and knowledge graph construction. Unlike existing methods…

Graph neural networks (GNNs) have been proposed for a wide range of graph-related learning tasks. In particular, in recent years, an increasing number of GNN systems were applied to predict molecular properties. However, a direct impediment…

Molecular property prediction (MPP) is a fundamental but challenging task in the computer-aided drug discovery process. More and more recent works employ different graph-based models for MPP, which have made considerable progress in…

Multi-task learning is effective for related applications, but its performance can deteriorate when the target sample size is small. Transfer learning can borrow strength from related studies; yet, many existing methods rely on restrictive…

Molecular property prediction refers to the task of labeling molecules with some biochemical properties, playing a pivotal role in the drug discovery and design process. Recently, with the advancement of machine learning, deep…

Machine learning-driven methods for property prediction have been of deep interest. However, much work remains to be done to improve the generalization ability, accuracy, and inference time for critical applications. The traditional machine…

Computing pseudospectra of non-normal matrices is essential for understanding the stability and transient behavior of dynamical systems. Such analysis is critical in applications including fluid dynamics, control systems, and differential…

Generating novel molecules is challenging, with most representations leading to generative models producing many invalid molecules. Spanning Tree-based Graph Generation (STGG) is a promising approach to ensure the generation of valid…

Molecular generation plays an important role in drug discovery and materials science, especially in data-scarce scenarios where traditional generative models often struggle to achieve satisfactory conditional generalization. To address this…

Graph Neural Networks (GNNs) have been widely employed for feature representation learning in molecular graphs. Therefore, it is crucial to enhance the expressiveness of feature representation to ensure the effectiveness of GNNs. However, a…

Recently, the study of graph neural network (GNN) has attracted much attention and achieved promising performance in molecular property prediction. Most GNNs for molecular property prediction are proposed based on the idea of learning the…

Graph neural networks are currently leading the performance charts in learning-based molecule property prediction and classification. Computational chemistry has, therefore, become the a prominent testbed for generic graph neural networks,…

The growing demand for wireless connectivity, combined with limited spectrum resources, calls for more efficient spectrum management. Spectrum sharing is a promising approach; however, regulators need accurate methods to characterize demand…