Machine learning, data mining, and high-throughput computation in materials research (Chemcal reactions, Materials design);

Transport mechanism of organic functional materials;

Structure and properties of energetic materials;

Mechanisms of electrocatalysis and photocatalysis;

Molecular design and properties study of new 2D materials

YE Caichao‘s researches focus on energetic materials, the structure and properties of new two-dimensional materials, and machine learning. For energetic materials, Dr Ye using DFT method to study material structure and properties, and use QMMD method to explore the initial reaction mechanism of energetic materials, put forward that the similarities and differences between the crystal structure of energetic materials will directly change the initial reaction mechanism, which affect the sensitivity and heat releasing of energetic materials. This work also provides new ideas and guidance for the design of new energetic materials.For two-dimensional materials, Dr. Ye is mainly engaged in the theoretical research on the structure and properties of C3N: a new two-dimensional materials, revealing the semiconductor band gap of C3N and the size effect of quantum dots from the micro level. C3N becomes a new member of the family of carbon-based two-dimensional materials. For machine learning, Dr Ye base on high-throughput screening platform, using machine learning, chemical informatics and computational chemistry methods in asymmetric hydrogenation catalysis of ketones, and provided accurate predictive models for the yield and enantioselectivity prediction. It can also shed light on the reaction mechanism., and this approach was applied in the prediction of the outcomes in a late-stage modification of Ezetimibe.

Dr Ye also hosted or participated in several projects, including the national natural science foundation of China, the pre-research project of the ministry of equipment development of the CMC, and the key research and development project of Guangdong province, etc.. YE Caichao published more than 30 papers in SCI journals such as Adv. Mater., J. Mater. Chem. A, Chem. Eng. J., Fuel, J. Phys. Chem. C, The research on the initial reaction mechanism of DTTO was selected as the cover article of RCS Journal of Materials Chemistry A. The C3N two-dimensional preparation and properties of new Materials research work also was selected as Wiley’s TOP journals Advanced Materials cover paper. And the exploration of the application of machine learning methods to the formation energy prediction and classification of binary compounds without crystal structure information was also selected as the cover paper of ACS Omega.