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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.

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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

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November 10, 2025

Members
Mirko joins

On November 10, Mirko joined the group as a Master student. Mirko will work on sequence design using large language models.

See bio

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October 20, 2025

Members
Sebastian joins

On October 20, Sebastian joined the group as a Master student. Davi will work on molecular property prediction models.

See bio

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October 16, 2025

Members
Davi leaves

On October 16, Davi finished his master thesis and left the group. We will miss his computational chemistry and coding skills.

See bio

Discord Server

Do you want to discuss ongoing research with us? Do you have a question about one of our publications? Do you want to learn more about open positions? Join our Discord server and engage with us directly!

Join us on Discord

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Social Media

Recent Papers

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November 17, 2025

Molecular Catalysis
Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation

C. T. Ser, H. Hao, S. Pablo-García, K. Jorner, S. Li, R. Pollice*, A. Aspuru-Guzik*

J. Am. Chem. Soc. 2025, 147, 43884.

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June 9, 2025

Artificial Design
Studying Noncovalent Interactions in Molecular Systems with Machine Learning

S. Tretiakov*, A. Nigam, R. Pollice*

Chem. Rev. 2025, 125, 5776.

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February 5, 2025

Artificial Design
Developing Large Language Models for Quantum Chemistry Simulation Input Generation

P. F. Jacobs, R. Pollice*

Digit. Discov. 2025, 4, 762.