A graph neural network — GAME-Net — has been developed to predict the adsorption energy of organic molecules on metal surfaces, which is a key descriptor of heterogeneous catalytic activity. This ...

We investigate the potential of graph neural networks (GNNs) for transfer learning and improved molecular property prediction in the context of funnels or screening cascades characteristic of drug ...

Graph Neural Networks (GNN), a cutting-edge approach in artificial intelligence, can significantly improve computational calculations in heterogeneous catalysis. Researchers have made a groundbreaking ...

Researchers constructed a brain growth charts from 54,000+ diffusion MRI scans to map individual white matter health.