Exploiting the knowledge graph effectively enables the integration, the management, the illustration, the retrieval, the mining, and the reasoning of the knowledge. As for the combat simulation ...

Molecular Property Prediction (MPP) aids in drug discovery by predicting diverse molecular properties. This article presents a graph contrastive learning-based method for MPP. The approach effectively ...

Some of the most encouraging results for reaction-enhancing catalysts come from one material in particular: tin (Sn). While ...

Molecular dynamics simulations were performed for the prediction of the finite-size effects of Maxwell-Stefan diffusion coefficients of molecular mixtures and a wide variety of binary Lennard–Jones ...

Researchers in Korea have developed an artificial intelligence (AI) technology that predicts molecular properties by learning ...

Here we use cryogenic electron microscopy to determine the structure of TbAQP2 from Trypanosoma brucei, bound to either the substrate glycerol or to the sleeping sickness drugs, pentamidine or ...