Networks—or graphs—are universal descriptors of systems of interacting elements. In
biomedicine and healthcare, they can represent, for example, molecular interactions …

Abstract Machine learning plays an increasingly important role in many areas of chemistry
and materials science, being used to predict materials properties, accelerate simulations …

Recently, using artificial intelligence (AI) in drug discovery has received much attention
since it significantly shortens the time and cost of develo** new drugs. Deep learning (DL) …

High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional
mechanical properties and the vast compositional space for new HEAs. However …

Graph neural networks (GNN) has been considered as an attractive modelling method for
molecular property prediction, and numerous studies have shown that GNN could yield …

Graph neural networks (GNNs), as a branch of deep learning in non-Euclidean space,
perform particularly well in various tasks that process graph structure data. With the rapid …

Accurate quantification of protein–ligand interactions remains a key challenge to structure-
based drug design. However, traditional machine learning (ML)-based methods based on …

Drug discovery aims at finding new compounds with specific chemical properties for the
treatment of diseases. In the last years, the approach used in this search presents an …

The development of new drugs is costly, time consuming and often accompanied with safety
issues. Drug repurposing can avoid the expensive and lengthy process of drug development …

De novo drug design is a computational approach that generates novel molecular structures
from atomic building blocks with no a priori relationships. Conventional methods include …