Development of Computational Chemistry and Application of Computational Methods

Abstract

Abstract This paper discussed the development of computational chemistry, some representative computational chemistry methods and some machine learning algorithms applied to computational chemistry. Computational chemistry has grown considerably since the 1920s and is rapidly becoming an important and emerging sub-discipline in the whole field of chemistry. In recent years, the introduction of machine learning algorithms such as support vector machines and deep learning has made computational chemistry processes more accurate and efficient. The application of computational chemistry in areas such as conformational prediction has brought about a revolutionary change in chemical research.