相关论文: Graph Distance Neural Networks for Predicting Mult…

Graph Neural Networks (GNNs) have achieved promising results in tasks such as node classification and graph classification. However, recent studies reveal that GNNs are vulnerable to backdoor attacks, posing a significant threat to their…

Accurate prediction of blood-brain barrier permeability (BBBP) is essential for central nervous system (CNS) drug development. While graph neural networks (GNNs) have advanced molecular property prediction, they often rely on molecular…

Recommender systems based on graph neural networks receive increasing research interest due to their excellent ability to learn a variety of side information including social networks. However, previous works usually focus on modeling…

Protein-protein interactions (PPIs) are crucial in various biological processes and their study has significant implications for drug development and disease diagnosis. Existing deep learning methods suffer from significant performance…

Graph Neural Networks (GNNs) are efficient approaches to process graph-structured data. Modelling long-distance node relations is essential for GNN training and applications. However, conventional GNNs suffer from bad performance in…

The study of multi-type Protein-Protein Interaction (PPI) is fundamental for understanding biological processes from a systematic perspective and revealing disease mechanisms. Existing methods suffer from significant performance degradation…

Physiologically Based Pharmacokinetic (PBPK) modeling is a key tool in drug development for predicting drug concentration dynamics across organs. Traditional PBPK approaches rely on ordinary differential equations with simplifying…

Graph neural networks have shown to learn effective node representations, enabling node-, link-, and graph-level inference. Conventional graph networks assume static relations between nodes, while relations between entities in a video often…

Graph Neural Networks (GNNs) have emerged as the leading paradigm for solving graph analytical problems in various real-world applications. Nevertheless, GNNs could potentially render biased predictions towards certain demographic…

Peptides offer great biomedical potential and serve as promising drug candidates. Currently, the majority of approved peptide drugs are directly derived from well-explored natural human peptides. It is quite necessary to utilize advanced…

Drug target interaction (DTI) prediction is a cornerstone of computational drug discovery, enabling rational design, repurposing, and mechanistic insights. While deep learning has advanced DTI modeling, existing approaches primarily rely on…

This work introduces the multidimensional Graph Fourier Transformation Neural Network (GFTNN) for long-term trajectory predictions on highways. Similar to Graph Neural Networks (GNNs), the GFTNN is a novel network architecture that operates…

Explainability is necessary for many tasks in biomedical research. Recent explainability methods have focused on attention, gradient, and Shapley value. These do not handle data with strong associated prior knowledge and fail to constrain…

The identification of drug-target interactions (DTI) is critical for drug discovery and repositioning, as it reveals potential therapeutic uses of existing drugs, accelerating development and reducing costs. However, most existing models…

Molecular representation learning (MRL) has long been crucial in the fields of drug discovery and materials science, and it has made significant progress due to the development of natural language processing (NLP) and graph neural networks…

The graph neural network (GNN) has been a powerful deep-learning tool in chemistry domain, due to its close connection with molecular graphs. Most GNN models collect and update atom and molecule features from the fed atom (and, in some…

A ChatGPT-like system for drug compounds could be a game-changer in pharmaceutical research, accelerating drug discovery, enhancing our understanding of structure-activity relationships, guiding lead optimization, aiding drug repurposing,…

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…

Graph Neural Networks (GNNs) have been widely applied to various fields due to their powerful representations of graph-structured data. Despite the success of GNNs, most existing GNNs are designed to learn node representations on the fixed…

We present GDLNN, a new graph machine learning architecture, for graph classification tasks. GDLNN combines a domain-specific programming language, called GDL, with neural networks. The main strength of GDLNN lies in its GDL layer, which…