Dr. Gomez-Bombarelli’s research trajectory has evolved from experimental mechanistic studies of organic molecules with emphasis on environmental toxicity to computer-driven design of molecular materials. By combining first-principles simulation with machine learning on theoretical and experimental datasets he aims to accelerate the discovery cycle of novel practical materials.

Through his research at MIT he plans to address the role of molecular transformation in materials discovery, in areas such as catalyst design, the environmentally-minded development of novel and replacement chemicals, and designing for stability in advanced materials.

Rafa's work has been featured in journals such as Technology Review and the Wall Street Journal. He was also co-founder of Calculario, a materials discovery company that leverages quantum chemistry and machine learning to target advanced materials in a range of high-value markets.