I am a tenure-track assistant professor in the Data Science and AI division at Chalmers since January 2023. I head the AI Laboratory for Molecular Engineering (AIME) in the Department of Computer Science and Engineering. If you are a student/postdoc interested in doing research at the interface of machine learning, life science, and materials science in a vibrant and supportive environment, feel free to reach out via email to learn more about upcoming opportunities in my team and at Chalmers!

Previously, I was a postdoctoral associate in the Coley group at MIT, as well as an industrial postdoc in the Molecular AI team at AstraZeneca. Throughout my postdoctoral career, I worked on the development of Generative AI for small molecule drug discovery. Before AstraZeneca, I was a PhD student in Professor Berend Smit’s molecular simulation group at UC Berkeley and EPFL where I worked on materials discovery for carbon capture applications. I received my PhD in Chemistry from UC Berkeley in August 2018, and my BS in Chemistry from Caltech in June 2013.

I am Mexican-American, originally from Wilmington, California, but I fell in love with Gothenburg when I moved here for my first postdoc!

I can be reached at rocio.mercado [at] chalmers [dot] se or rocio [at] ailab [dot] bio.

News

• 24-12-03 - AI4Mat was accepted at ICLR 2025! More info will be announced soon. In the meantime, feel free to browse the proposal.

Last updated 24-12-03.

In case you are wondering, here’s how to pronounce my name.