Poranne Research Group

The chemical space of aromatic molecules is vast and diverse, which presents an opportunity for data-driven investigation. To facilitate this, our group has established The COMPAS Project: the first COMputational database of Polycyclic Aromatic Systems. We are actively expanding this chemical database in a methodical manner using high-throughput computational chemistry methods, and use it to train machine-learning and deep-learning models for the design of new polycyclic aromatic molecules and the discovery of structure-property relationships.

The COMPAS Datasets

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