Graph-Neural-Network-Based Unsupervised Learning of the Temporal Similarity of Structural Features Observed in Molecular Dynamics Simulations
Author:
Affiliation:
1. Department of Mechanical Engineering, Keio University, Yokohama 223-8522, Japan
2. National Institute of Advanced Industrial Science and Technology (AIST), Ibaraki 305-8568, Japan
Funder
Core Research for Evolutional Science and Technology
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00995
Reference71 articles.
1. Molecular Self-Assembly and Nanochemistry: a Chemical Strategy for the Synthesis of Nanostructures
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5. Voronoi polyhedra and Delaunay simplexes in the structural analysis of molecular-dynamics-simulated materials
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