Title: t.b.d.

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.

The CCER seminars are aimed at researchers interested in computational approaches to (energy) research. The seminar is small-scale, typically 15 participants, and interactive, offering lots of room for discussion. If you would like to attend, just This email address is being protected from spambots. You need JavaScript enabled to view it. so as to receive the MS Teams meeting link.