GrapheNet: a deep learning framework for predicting the physical and electronic properties of nanographenes using images
Year: 2024
Type: article
Abstract: In this work we introduce GrapheNet, a deep learning framework based on an Inception-Resnet architecture using image-like encoding of structural features for the prediction of the properties of nanographenes. The model is validated on datasets of computed structure/property data on graphene oxide and defected graphene nanoflakes. By exploiting the planarity of quasi-bidimensional systems and through encoding structures into images, and leveraging the flexibility and power of deep learning in image processing, Graphenet achieves significant accuracy in predicting the physicochemical properties of nanographenes. This approach is able to efficiently encode structures composed of hundreds of atoms, scaling efficiently with the size of the model and enabling the prediction of the properties of large systems, which contrasts with the limitations of current atomistic-level representations for deep learning applications. The approach proposed based on image encoding exhibit a significant numerical accuracy and outperforms the computational efficiency of current representations of materials at the atomistic level, with significant advantages especially in the representation of nanostructures and large planar systems.
Source: Scientific Reports
Authors: Tommaso Forni, Matteo Baldoni, Fabio Le Piane, Francesco Mercuri
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $2,590
Awards: G3621599766, G4131037553, Sustainable surface protection by glass-like hybrid and biomaterials coatings, G5088111514, Provision of Integrated Computational Approaches for Addressing New Markets Goals for the Introduction of Safe-and-Sustainable-by-Design Chemicals and Materials, G8086146976, G9001072356
OpenAlex ID: W4403567608