Better catalysts for organic synthesis with DX technologies

List Platform Symposium with Hokkaido University focuses on sustainable catalyst design through digital transformation

Organocatalysts have become an established tool in chemical processes for drug development and the synthesis of numerous important compounds. Unlike metal-based catalysts, they are sustaianble, often cost-effective, and relatively easy to produce. However, as they have only been widely adopted in recent decades, their full potential waits to be unlocked through intensive research and the latest methodologies.

To deploy organocatalysts effectively in key reactions, such as cross-coupling reactions,they must first undergo extensive testing. The traditional trial-and-error approach in the laboratory, however, is time-consuming and resource-intensive. To make this process more efficient, new digital transformation (DX) technologies such as machine learning, artificial intelligence, robotics, and quantum chemical simulations are coming into focus. These methods can complement and accelerate practical synthesis. This is precisely the goal of the Institute for Chemical Reaction Design and Discovery (ICReDD) at Hokkaido University (Japan), whose delegation recently visited Mülheim. Since 2023, Prof. Ben List of the Max-Planck-Institut für Kohlenforschung has led the List Platform for Sustainable Digital Transformation in Catalysis Research (List-PF), which works closely with ICReDD. The collaboration aims to develop a new generation of organocatalysts to help achieve the United Nations Sustainable Development Goals.

At the 3rd List Platform Symposium, jointly organized with ICReDD, researchers from the platform and international guests presented their latest findings. The first day focused on reaction mechanisms, photochemistry, and specialized areas of organocatalysis such as the selective activation of alkanes. The second day centered on DX technologies. Participants discussed topics such as mechanochemistry, the integration of AI into quantum chemical calculation tools and insights from data science in combination with organocatalysis. A poster session featuring 23 contributions provided additional opportunities for scientific exchange between local researchers and guests from Japan.

The symposium highlighted the potential of emerging digital technologies to identify promising reaction pathways and develop novel chemical transformations. It marked an important step toward the creation of sustainable DX-driven organocatalysts and could help shorten the path from fundamental research to industrial application.

The importance of international collaboration with ICReDD and global interdisciplinary networking was emphasized by Managing Director Prof. Frank Neese, who noted: “Our cooperation with ICReDD demonstrates how powerful scientific exchange can be when different disciplines and cultures come together to explore new directions in chemistry.”