Generating Multiscale Amorphous Molecular Structures Using Deep Learning: A Study in 2D

• Published in: The journal of physical chemistry letters Vol. 11; no. 20; pp. 8532 - 8537
• Main Authors: Kilgour, Michael, Gastellu, Nicolas, Hui, David Y. T, Bengio, Yoshua, Simine, Lena
• Format: Journal Article
• Language: English
• Published: American Chemical Society 15.10.2020
• Subjects: Physical Insights into Materials and Molecular Properties
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.0c02535

Amorphous molecular assemblies appear in a vast array of systems: from living cells to chemical plants and from everyday items to new devices. The absence of long-range order in amorphous materials implies that precise knowledge of their underlying structures throughout is needed to rationalize and control their properties at the mesoscale. Standard computational simulations suffer from exponentially unfavorable scaling of the required compute with system size. We present a method based on deep learning that leverages the finite range of structural correlations for an autoregressive generation of disordered molecular aggregates up to arbitrary size from small-scale computational or experimental samples. We benchmark performance on self-assembled nanoparticle aggregates and proceed to simulate monolayer amorphous carbon with atomistic resolution. This method bridges the gap between the nanoscale and mesoscale simulations of amorphous molecular systems.