相关论文: Central-Smoothing Hypergraph Neural Networks for P…

Graph-based semi-supervised node classification has been shown to become a state-of-the-art approach in many applications with high research value and significance. Most existing methods are only based on the original intrinsic or…

Drug discovery remains a slow and expensive process that involves many steps, from detecting the target structure to obtaining approval from the Food and Drug Administration (FDA), and is often riddled with safety concerns. Accurate…

Graph deep learning has recently emerged as a powerful ML concept allowing to generalize successful deep neural architectures to non-Euclidean structured data. Such methods have shown promising results on a broad spectrum of applications…

Node classification on graphs is a significant task with a wide range of applications, including social analysis and anomaly detection. Even though graph neural networks (GNNs) have produced promising results on this task, current…

Motivation: Drug discovery demands rapid quantification of compound-protein interaction (CPI). However, there is a lack of methods that can predict compound-protein affinity from sequences alone with high applicability, accuracy, and…

Predicting drug-drug interactions (DDIs) is essential for safe pharmacological treatments. Previous graph neural network (GNN) models leverage molecular structures and interaction networks but mostly rely on linear aggregation and symmetric…

We propose the molecular omics network (MOOMIN) a multimodal graph neural network used by AstraZeneca oncologists to predict the synergy of drug combinations for cancer treatment. Our model learns drug representations at multiple scales…

Tremendous recent literature show that associations between different brain regions, i.e., brain connectivity, provide early symptoms of neurological disorders. Despite significant efforts made for graph neural network (GNN) techniques,…

The comorbidities of hypertension impose a heavy burden on patients and society. Early identification is necessary to prompt intervention, but it remains a challenging task. This study aims to address this challenge by combining joint graph…

Drug membrane interaction is a very significant bioprocess to consider in drug discovery. Here, we propose a novel deep learning framework coined DMInet to study drug-membrane interactions that leverages large-scale Martini coarse-grained…

Accurately predicting drug-target binding affinity (DTA) in silico is a key task in drug discovery. Most of the conventional DTA prediction methods are simulation-based, which rely heavily on domain knowledge or the assumption of having the…

A common starting point for drug design is to find small chemical groups or "fragments" that form interactions with distinct subregions in a protein binding pocket. The subsequent challenge is to assemble these fragments into a molecule…

Graph Neural Networks (GNNs) have proven to be powerful in many graph-based applications. However, they fail to generalize well under heterophilic setups, where neighbor nodes have different labels. To address this challenge, we employ a…

Graph Neural Networks (GNNs) have achieved promising performance on a wide range of graph-based tasks. Despite their success, one severe limitation of GNNs is the over-smoothing issue (indistinguishable representations of nodes in different…

Drug-drug interaction (DDI) identification is a crucial aspect of pharmacology research. There are many DDI types (hundreds), and they are not evenly distributed with equal chance to occur. Some of the rarely occurred DDI types are often…

Efficient identification of promising drug candidates for nanomaterial-based delivery systems is essential for advancing next-generation therapeutics. In this work, we present a synergistic framework combining density functional theory…

Combination therapy has shown to improve therapeutic efficacy while reducing side effects. Importantly, it has become an indispensable strategy to overcome resistance in antibiotics, anti-microbials, and anti-cancer drugs. Facing enormous…

Hypergraphs tackle the limitations of traditional graphs by introducing {\em hyperedges}. While graph edges connect only two nodes, hyperedges connect an arbitrary number of nodes along their edges. Also, the underlying message-passing…

Despite Graph neural networks' significant performance gain over many classic techniques in various graph-related downstream tasks, their successes are restricted in shallow models due to over-smoothness and the difficulties of…

Message passing has evolved as an effective tool for designing Graph Neural Networks (GNNs). However, most existing methods for message passing simply sum or average all the neighboring features to update node representations. They are…