COMPAS-3: a dataset of <i>peri</i> -condensed polybenzenoid hydrocarbons
Alexandra Wahab, Renana Gershoni‐Poranne
Abstract
A new dataset of peri -condensed polybenzenoids reveals discrepancies between xTB and DFT calculations and provides new insights into structure–property relationships.
Topics & Concepts
PeriComputer sciencePhilosophyTheologySynthesis and Properties of Aromatic CompoundsMachine Learning in Materials ScienceComputational Drug Discovery Methods