School of Chemistry Colloquium: Professor Alessandro Troisi (University of Liverpool) RSC Tilden Prize Lecture: Digital Discovery for Organic Electronics

This talk will provide an overview of different approaches used to discover new organic materials for electronics and disclose the relation between their structure and their property. In all cases we consider the interaction possible with the experimental community including the ease of realizing the predictions. We first consider the brute force approach of high-throughput virtual screening, which provides the best possible baseline for anything smarter. We then consider the model reduction approach, the traditional way of deriving an interpretable description of reality. Machine learning models are discussed next, with focus on how and when they fail. We also discuss under what condition the three approaches can be combined. Applications cover optically active molecules, molecular crystals and polymers.

This event is open to final year undergraduate project students, MSc students, PhD students, post-doctoral research associates and academic staff.