Predicting Reactions, Designing Molecules: How AI is Shaping Organic Chemistry

Abstract

Artificial intelligence (AI) is changing the field of organic chemistry in a way that it allows to model reactions predictively, design molecules and automatically synthesize them. Machine learning and deep learning algorithms are used to analyze large datasets of chemical information and predict the outcome of chemical reactions, optimize chemical reaction conditions, and design new molecules with desired chemical properties. Combination with computer-aided plan synthesis and robot systems enhances discovery and leads to sustainability. Regardless of the problem in data quality, model interpretability, and generalization, AI-based methods are transforming the pharmaceuticals, materials science, and green chemistry. This review demonstrates the recent developments, implementations, shortcomings, and future outlooks, demonstrating the nature of AI as a powerful partner in chemical innovations.