Regensburg 2022 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 14: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods

CPP 14.2: Talk

Tuesday, September 6, 2022, 09:45–10:00, H39

Rational Design of Novel Photoswitches with Generative Models — •Robert Strothmann, Christian Kunkel, Johannes T. Margraf, and Karsten Reuter — Fritz-Haber-Institut der MPG, Berlin, Germany

The sheer vastness of chemical spaces poses a daunting challenge to molecular discovery through high-throughput screening based on exhaustive sampling. Generative models (GMs) are an emerging machine learning (ML) approach that enables a more guided discovery. Implicitly learning chemical design rules from large reference data sets and suitable descriptors of a targeted functionality, GMs directly propose promising, yet diverse candidates.
Here we explore the use of GMs for the design of novel molecular photoswitches. In order to guarantee the desired functionality in the generated molecules, we specifically employ scaffold decoration methods that append chemically meaningful side-groups to a predefined photochromic core. In a second step, the creation process needs to be conditioned towards performant switching capabilities. In the absence of sufficient corresponding experimental reference data, this conditioning is based on synthetic first-principles data. To this end, we discuss computationally efficient descriptors assessing addressability and robustness.