The interactive attention block operates on the protein-ligand graph, facilitating the interactive learning of ligand atoms and protein amino acid features. We consider various properties to learn the ...

Its flexibility is evident in the adjustable similarity scoring parameters, which can be tailored to capture the nuances of different chemical systems. Moreover, the algorithm’s graph-based design ...

The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jcim.5c00731. Comparison of model complexity between scGANSL and other ...

This article introduces the Autoencoder Graph Ensemble Model (AEGEM), a novel ensemble-based framework designed to enhance performance in both endmember extraction and abundance estimation. In the ...

Table 1 list their chemical structures and therapeutic uses ... For preprocessing, all drug structure were standardized and convert into graph-based representations. These calculations are performed ...

Methods: This study integrates rainfall, surface displacement, and vertical displacement monitoring data, and proposes an automatic failure mode identification method based on deep convolutional ...

Chemical reactions happen when atoms rearrange themselves ... To fix that, we propose Reaction Graph (RG). RG connects each atom before and after a reaction, clearly showing how they rearrange. It ...