DOI: 10.1039/d6cp00670a ISSN: 1463-9076
Spectral-directed electrostatics strategy integrated within a graph neural network approach for the prediction of nanocluster structures
Sridatri Nandy, K. V. Jovan JoseThe spectral-DESIGNN approach integrates concepts from graph-theory (GT)-based spectral clustering via a graph neural network (GNN) to locate molecular electrostatic potential (MESP) topography minima and design stable nanocluster structures with specific sizes, symmetries, and compositions.