In this video from PASC16, Sandip De from EPFL describes his poster: A Periodic Table of Molecules.
“A graphical-representation of a database of more than 7000 molecules containing non-homogeneous mix of C, N, O and S atoms has been generated using a non-linear dimensionality reduction algorithm (sketch-map) so that molecules with similar composition and geometry are projected close to each other. The underlying metric is based on the REMatch-SOAP kernel, which is built upon a comparison of local environments, and treats the “alchemical” similarity between molecules, and the location of atoms in space, on the same footings. Much like in a periodic table, one can also recognize strong correlations between the positions of the molecules on the map and their physical-chemical properties, from formation energy to polarizability.”
Thanks to Rich Brueckner from insideHPC Media Publications for recording the video.
For the full list of the PASC16 video please visit the PASC16 Video Gallery.