Machine intelligence for chemical reaction space

Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological advances more sustainable processes. The current wave of machine intelligence is revolutionizing all data-rich disciplines. Machine has emerged as a potential game-changer reaction exploration synthesis novel molecules materials. Herein, we will address recent development data-driven technologies tasks, including forward prediction, retrosynthesis, optimization, catalysts design, inference experimental procedures, classification. Accurate predictions reactivity changing R&D processes and, at same time, promoting an accelerated discovery scheme both in academia across pharmaceutical industries. This work help to clarify key contributions fields open challenges that remain be addressed. article categorized under: Data Science > Artificial Intelligence/Machine Learning Computer Algorithms Programming Chemoinformatics