Benchmarking Strategies of Sustainable Process Chemistry Development: Human-Based, Machine Learning, and Quantum Mechanics

• Published in: Organic process research & development Vol. 28; no. 7; pp. 2885 - 2895
• Main Authors: Almeida, A. Filipa, Branco, Sofia, Carvalho, Luisa C. R., Dias, Andre Raposo Moreira, Leitão, Emília P. T., Loureiro, Rui M. S., Lucas, Susana D., Mendonça, Ricardo F., Oliveira, Rudi, Rocha, Inês L. D., Sardinha, Joao, Silva, Saúl, Sobral, Luís M. S., Lourenço, Nuno M. T., Valente, Pedro C.
• Format: Journal Article
• Language: English
• Published: American Chemical Society 19.07.2024
• Subjects: quantum mechanics; reaction optimization; algorithmic process optimization; organic chemistry; random forest; Bayesian optimization; machine learning; artificial intelligence

This study benchmarks diverse strategies in sustainable process chemistry development, ranging from human subject matter expertise to advanced computational models, including machine learning, Bayesian optimization, and quantum mechanics simulations. Through a “virtual laboratory” case study simulat...