Assessing Structure–Property Relationships of Crystal Materials using Deep Learning

In recent years, deep learning technologies have received huge attention and interest in the field of high-performance material design. This is primarily because deep learning algorithms in nature have huge advantages over the conventional machine learning models in processing massive amounts of unstructured data with high performance. Besides, deep learning models are capable of recognizing the hidden patterns among unstructured data in an automatic fashion without relying on excessive human domain knowledge. Nevertheless, constructing a robust deep learning model for assessing materials' structure-property relationships remains a non-trivial task due to highly flexible model architecture and the challenge of selecting appropriate material representation methods. In this regard, we develop advanced deep-learning models and implement them for predicting the quantum-chemical calculated properties (i.e., formation energy) for an enormous number of crystal systems. Chapter 1 briefly introduces some fundamental theory of deep learning models (i.e., CNN, GNN) and advanced analysis methods (i.e., saliency map). In Chapter 2, the convolutional neural network (CNN) model is established to find the correlation between the physically intuitive partial electronic density of state (PDOS) and the formation energies of crystals. Importantly, advanced machine learning analysis methods (i.e., salience mapping analysis) are utilized to shed light on underlying physical factors governing the energy properties. In Chapter 3, we introduce the methodology of implementing the cutting-edge graph neural networks (GNN) models for learning an enormous number of crystal structures for the desired properties.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Computer Science and Applications

Department dc:contributor.department

Computer Science

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2020

Author dc:creator

• Li, Zheng

Chair dc:contributor.committeechair

• Karpatne, Anuj

Committee members dc:contributor.committeemember

• Xin, Hongliang
• Viswanath, Bimal

• Density functional theory
• Material design
• Machine learning

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

vt_gsexam:26971

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/99488