Research Fields

Chemical data mining methods and software

　Our research is focused on how to develop the statistical models with good generalization by using chemical data mining methods including partial least square regression (PLSR), pattern recognition (PR), artificial neural networks (ANN), genetic algorithm (GA) and support vector machine (SVM), etc.

Materials design

　Our research is focused on how to find the best conditions of preparation or the structure-property relationship of materials, in order to make experimental design for new materials preparation or to predict the physico-chemical properties of unknown materials systems.

Molecular design

　Our research is focused on how to find the structure-active relationship of molecules, in order to design new compounds with expected biological activities or predict the physico-chemical properties of unknown molecules.

Industrial optimization

　Our research is focused on how to acquire the optimized conditions of processing productions, in order to achieve the good results of industrial production.

Department of Chemistry, College of Sciences, Shanghai University, Shanghai, 200444, China
Tel: 86-21-66133513, Fax:86-21-66133522, Email:liuliang@shu.edu.cn

	Laboratory of Chemical Data Mining
	Department of Chemistry, College of Sciences,Shanghai University


		Research Fields Chemical data mining methods and software 　Our research is focused on how to develop the statistical models with good generalization by using chemical data mining methods including partial least square regression (PLSR), pattern recognition (PR), artificial neural networks (ANN), genetic algorithm (GA) and support vector machine (SVM), etc. Materials design 　Our research is focused on how to find the best conditions of preparation or the structure-property relationship of materials, in order to make experimental design for new materials preparation or to predict the physico-chemical properties of unknown materials systems. Molecular design 　Our research is focused on how to find the structure-active relationship of molecules, in order to design new compounds with expected biological activities or predict the physico-chemical properties of unknown molecules. Industrial optimization 　Our research is focused on how to acquire the optimized conditions of processing productions, in order to achieve the good results of industrial production.



		Department of Chemistry, College of Sciences, Shanghai University, Shanghai, 200444, China Tel: 86-21-66133513, Fax:86-21-66133522, Email:liuliang@shu.edu.cn