Speaker: Murat Sorkun (DIFFER, Autonomous Energy Materials Discovery group)
Time: Sept. 8, 2022, 10:00–11:00
Location: TU/e Flux 1.124 and online (MS Teams)
Abstract | Visualizing chemical spaces streamlines the analysis of molecular datasets by reducing the information to the human perception level, hence it forms an integral piece of molecular engineering, including chemical library design, high-throughput screening, diversity analysis, and outlier detection. In this talk, I will introduce ChemPlot, a Python library for chemical space visualization. ChemPlot is the first visualization software that tackles the activity/property cliff problem by incorporating tailored similarity. With tailored similarity, the chemical space is constructed in a supervised manner considering target properties.