Artificial Organic Chemistry Lab

Molecular catalysts and chemical reactions designed by artificial intelligence with the help of simulations, realized and tested utilizing automated lab protocols.

Our Team

The Pollice Research Group is committed to create an inclusive research environment where members feel safe and respected. We believe that diversity is an intrinsic and important part of the academic community and, therefore, we appreciate differences in backgrounds, experiences and perspectives, and facilitate them to help everyone in our team to reach their full potential in both scientific and non-scientific matters.

Our Research

Our research interests rest on four main pillars. Our primary target is the design of molecular catalysts for organic reactions with the help of computers. To realize that, we combine the simulation of chemical reactions with lab automation for high-throughput experiments and artificial molecular design algorithms. This allows us to incorporate data-driven algorithms directly into our workflow enabling us to accelerate the discovery process.

Latest News


March 14, 2023

Rob at Late Night Conference

On March 14, Rob was guest at the Late Night Conference hosted by Prof. Wilhelm Huck at Radboud University Nijmegen and talked about Artificial Organic Chemistry and Inverse Molecular Design. Click on this news item to watch the video.

Watch video on YouTube


February 27, 2023

Andrei joins

On February 27, Andrei joined the group as its second Master student. He will work on de novo molecular design using language models.

See bio

Group Resources


February 23, 2023

Group Resources Added

Our website now has a Group Resources page with links to dedicated external pages providing both research- and group-related material, data, and content.

See Group Resources

Social Media

Recent Papers

Artificial Design

February 17, 2023

Inverse molecular design and parameter optimization with Hückel theory using automatic differentiation

R. A. Vargas-Hernández*, K. Jorner, R. Pollice, A. Aspuru-Guzik

J. Chem. Phys. 2023, In Press.

Lab Automation

November 14, 2022

A Materials Acceleration Platform for Organic Laser Discovery

T. C. Wu#, A. A. Granda#, K. Hotta, S. A. Yazdani, R. Pollice, J. Vestfrid, H. Hao, C. Lavigne, M. Seifrid, N. Angello, F. Bencheikh, J. E. Hein, M. Burke, C. Adachi, A. Aspuru-Guzik*

Adv. Mater. 2022, In Press.

Reaction Simulation

November 10, 2022

Guided Discovery of Chemical Reaction Pathways with Imposed Activation

C. Lavigne, G. d. P. Gomes#,*, R. Pollice#,*, A. Aspuru-Guzik*

Chem. Sci. 2022, 13, 13857 - 13871.