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

Currently, image generation and synthesis have remarkably progressed with generative models. Despite photo-realistic results, intrinsic discrepancies are still observed in the frequency domain. The spectral discrepancy appeared not only in…

Elucidating and accurately predicting the druggability and bioactivities of molecules plays a pivotal role in drug design and discovery and remains an open challenge. Recently, graph neural networks (GNN) have made remarkable advancements…

Through the probing of light-matter interactions, Raman spectroscopy provides invaluable insights into the composition, structure, and dynamics of materials, and obtaining such data from portable and cheap instruments is of immense…

Graph diffusion models have emerged as state-of-the-art techniques in graph generation; yet, integrating domain knowledge into these models remains challenging. Domain knowledge is particularly important in real-world scenarios, where…

To improve the classification performance in the context of hyperspectral image processing, many works have been developed based on two common strategies, namely the spatial-spectral information integration and the utilization of neural…

In the field of chemistry, the objective is to create novel molecules with desired properties, facilitating accurate property predictions for applications such as material design and drug screening. However, existing graph deep learning…

Molecular property prediction is essential for applications such as drug discovery and toxicity assessment. While Graph Neural Networks (GNNs) have shown promising results by modeling molecules as molecular graphs, their reliance on…

Classical portfolio optimization methods typically determine an optimal capital allocation through the implicit, yet critical, assumption of statistical time-invariance. Such models are inadequate for real-world markets as they employ…

Property prediction on molecular graphs is an important application of Graph Neural Networks. Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the…

Materials property prediction models are usually evaluated using random splitting of datasets into training and test datasets, which not only leads to over-estimated performance due to inherent redundancy, typically existent in material…

Graph generation is a critical task in numerous domains, including molecular design and social network analysis, due to its ability to model complex relationships and structured data. While most modern graph generative models utilize…

Deep learning has demonstrated remarkable achievements in medical image segmentation. However, prevailing deep learning models struggle with poor generalization due to (i) intra-class variations, where the same class appears differently in…

Graph Neural Networks (GNNs) have demonstrated remarkable proficiency in handling a range of graph analytical tasks across various domains, such as e-commerce and social networks. Despite their versatility, GNNs face significant challenges…

This study proposes a method for imbalanced data classification based on deep probabilistic graphical models (DPGMs) to solve the problem that traditional methods have insufficient learning ability for minority class samples. To address the…

We study the task of unsupervised domain adaptation, where no labeled data from the target domain is provided during training time. To deal with the potential discrepancy between the source and target distributions, both in features and…

Few-shot molecular property prediction (FSMPP) is essential in drug discovery and materials design, where high-quality labeled data are often scarce and expensive to obtain. Despite the promising performance of existing methods, especially…

Controllable molecular graph generation is essential for material and drug discovery, where generated molecules must satisfy diverse property constraints. While recent advances in graph diffusion models have improved generation quality,…

Graph neural networks (GNNs) have shown promise in integrating protein-protein interaction (PPI) networks for identifying cancer genes in recent studies. However, due to the insufficient modeling of the biological information in PPI…

Graph Neural Networks (GNNs) have achieved remarkable success in various graph-based learning tasks. While their performance is often attributed to the powerful neighborhood aggregation mechanism, recent studies suggest that other…

Multitask learning, i.e. taking advantage of the relatedness of individual tasks in order to improve performance on all of them, is a core challenge in the field of machine learning. We focus on matrix regression tasks where the rank of the…