Supervised Self-Organizing Maps in Crystal Property and Structure Prediction Export

@article{citeulike:5656657, abstract = {Supervised self-organizing maps (SOMs) provide a new method to explore large numbers of crystal structures and to visualize structureproperty relationships. Examples show how powder diffraction patterns and one or more structural properties determine the positions of crystal structures on the supervised SOMs, and show that the maps allow the classification of structures, prediction of properties, and subset selection in polymorph prediction.}, author = {Willighagen, E. L. and Wehrens, R. and Melssen, W. and de Gelder, R. and Buydens, L. M. C.}, citeulike-article-id = {5656657}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/cg060872y}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/cg060872y}, day = {1}, doi = {10.1021/cg060872y}, journal = {Crystal Growth \& Design}, keywords = {cheminformatics, chemistry, chemometrics, crystallography, kohonen, papers, som, supervised}, month = {September}, number = {9}, pages = {1738--1745}, posted-at = {2009-08-27 13:04:56}, priority = {0}, title = {Supervised Self-Organizing Maps in Crystal Property and Structure Prediction}, url = {http://dx.doi.org/10.1021/cg060872y}, volume = {7}, year = {2007} }

TY - JOUR ID - citeulike:5656657 L3 - citeulike-article-id:5656657 N2 - Supervised self-organizing maps (SOMs) provide a new method to explore large numbers of crystal structures and to visualize structureproperty relationships. Examples show how powder diffraction patterns and one or more structural properties determine the positions of crystal structures on the supervised SOMs, and show that the maps allow the classification of structures, prediction of properties, and subset selection in polymorph prediction. IS - 9 JF - Crystal Growth & Design EP - 1745 TI - Supervised Self-Organizing Maps in Crystal Property and Structure Prediction VL - 7 SP - 1738 KW - cheminformatics KW - chemistry KW - chemometrics KW - crystallography KW - kohonen KW - papers KW - som KW - supervised AU - Willighagen, EL AU - Wehrens, R AU - Melssen, W AU - de Gelder, R AU - Buydens, LMC PY - 2007/09/01/ UR - http://dx.doi.org/10.1021/cg060872y ER -