Artificial Intelligence in Chemical Science: ...

Artificial Intelligence in Chemical Science: Applications and Challenges

Author Name : Mukesh Rani

ABSTRACT Artificial intelligence (AI) and machine learning (ML) are experiencing a heyday in many areas of the natural sciences due to open access to cost-efficient computing resources and large amounts of data. ML builds flexible scientific models based on (usually experimental) data to reproduce and predict chemical and physical phenomena and laws. In current chemical research, prediction models are created on the basis of large data sets in order to determine the relationship between the chemical, biochemical and physical properties of a molecule and its chemical structure. In the field of chemistry, artificial intelligence can be used to pilot research and development. This article explains the main concepts of the artificial intelligence especially machine learning method, and focusing on applications in different research domain of chemistry including molecular chemistry, theoretical chemistry, atmospheric chemistry, materials and nanomaterials etc. Finally, this article will discuss the issues related to the use of artificial intelligence and machine learning techniques in chemistry, and the challenges to be met for their largescale deployment. Keywords: Artificial intelligence, machine learning, deep learning, artificial neural network, chemical optimization, drug discovery etc