A Method to Decipher "Genome" from Interatomic Cohesion in the Exploration for a "Central Dogma" Replacement in Material Science

Abstract

In the ball-stick model, interatomic cohesions are considered "sticks". But enormous details and features of the "sticks" are usually oversimplified as indexed quantities or equivocated as geometry characteristics. These indexed quantities or geometry characteristics not only limit the explanatory capability to a few chemical/physical aspects but also eliminate generativity for expected resemblance. And these limitations can be related to the information loss during the conversion. Herein, inspired by the central dogma, a framework is introduced to compact interatomic cohesions into a detailed residue-by-residue "genome" with matched encoding/decoding tools. The framework fuses the quantum mechanical aspects, auto feature extraction, nanostructures and/or simulations, and generative models. As a proof of concept, the realization introduced in this work adopted bosonic/fermionic features, an autoencoder with image recognition processes, Density Functional Theory simulations, and a thiolate-protected gold nanocluster dataset. After repetitive modeling, validating, and analysis based on 26,528 simulated interatomic images, the interatomic cohesion can be almost losslessly encoded into an 8-value-genome, and the genome encoder-decoder pair is also obtained. The model is then automatically extended into a generative model which converts any arbitrary 8-value-genome to a bond image.