Machine Learning Models in Fullerene/Metallofullerene Chromatography Studies

Machine learning methods are now extensively applied in various scientific research areas to make models. Unlike regular models, machine learning based models use a data-driven approach. Machine learning algorithms can learn knowledge that are hard to be recognized, from available data. The data-driven approaches enhance the role of algorithms and computers and then accelerate the computation using alternative views. In this thesis, we explore the possibility of applying machine learning models in the prediction of chromatographic retention behaviors. Chromatographic separation is a key technique for the discovery and analysis of fullerenes. In previous studies, differential equation models have achieved great success in predictions of chromatographic retentions. However, most of the differential equation models require experimental measurements or theoretical computations for many parameters, which are not easy to obtain. Fullerenes/metallofullerenes are rigid and spherical molecules with only carbon atoms, which makes the predictions of chromatographic retention behaviors as well as other properties much simpler than other flexible molecules that have more variations on conformations. In this thesis, I propose the polarizability of a fullerene molecule is able to be estimated directly from the structures. Structural motifs are used to simplify the model and the models with motifs provide satisfying predictions. The data set contains 31947 isomers and their polarizability data and is split into a training set with 90% data points and a complementary testing set. In addition, a second testing set of large fullerene isomers is also prepared and it is used to testing whether a model can be trained by small fullerenes and then gives ideal predictions on large fullerenes.

Name thesis:degree_name

M.S.

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Computer Science

Department dc:contributor.department

Computer Science and Application

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2019

Author dc:creator

• Liu, Xiaoyang

Chair dc:contributor.committeechair

• Cao, Young

Committee members dc:contributor.committeemember

• Dorn, Harry C.
• Heath, Lenwood S.

• Machine learning
• Neural Network
• Chromatography
• Fullerene
• Modeling
• Random Forest
• XGBoost
• Linear Regression
• SVM regression
• Nearest Neighbor

Statement dc:rights

• Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Licence dc:rights.uri

• http://creativecommons.org/licenses/by-nc-nd/4.0/

Language dc:language.iso

en_US

Handle dc:identifier.uri

http://hdl.handle.net/10919/93737

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/93737