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Chemical Artificial Intelligence in Homogeneous Catalysis (ChemAICat) Workshop

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About this event

What to expect

ChemAICat is a three-day practical AI workshop in Liverpool, helping chemists accelerate homogeneous catalysis research with reusable Python workflows. Held from 1–3 September 2026, 09:00–17:00, the programme takes place in Seminar Room 4 of the Rendall Building at the University of Liverpool.

What you’ll learn

Designed to make chemical AI techniques accessible in day-to-day research, the workshop combines programming foundations with practical approaches to catalyst exploration and reaction optimisation. Topics include:

  • The basics of Python and cheminformatics
  • Automated descriptor generation from ChemDraw and CSV files
  • Data-driven, efficient chemical exploration for catalyst sampling
  • AI-driven optimisation of reaction conditions
  • AI-supported catalyst discovery

The goal is to equip participants with ready-to-use workflows that can accelerate or complement experimental and computational work in homogeneous catalysis. Attendees may also submit their own research problems in advance for possible inclusion in the problem-solving sessions, helping the course address challenges that are directly relevant to the group.

Who should attend?

ChemAICat is intended for experimental and computational chemists with little or no Python experience. It is particularly suitable for PhD students, postdoctoral researchers and early-career academics working in homogeneous catalysis. Participants should bring a laptop running Windows, macOS or Linux. A required Python environment setup guide will be shared several weeks beforehand; installation is expected to take 30–60 minutes.

Course supervisors include Dr Jamie Cadge, Dr Ruben Laplaza, Dr Thijs Stuyver and Dr Juan V. Alegre-Requena. The organising committee brings together the AIchemy Hub, the University of Liverpool and the course supervisors.

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