TY - JOUR
T1 - Neural networks and graph theory as computational tools for predicting polymer properties
AU - Sumpter, Bobby G.
AU - Noid, Donald W.
PY - 1994/3
Y1 - 1994/3
N2 - A new computational methodology is presented for making rapid and accurate predictions of chemical, physical and mechanical properties of polymers based on their molecular structure. The method uses a set of topological indices derived from graph theory to numerically describe the structure of a monomeric repeating unit for a given polymer (structural descriptors) and relates these indices to a set of polymer properties by utilizing an artificial neural network. The neural network is able to efficiently formulate all of the correlations (i.e., between structural descriptor‐property, property‐property, structural descriptor‐structural descriptor: both linear and nonlinear dependencies) necessary to make accurate predictions. Results have been obtained for up to 9 properties of 357 different polymers with an average prediction error of < 3% and a maximum error of 12%, demonstrating superiority over other quantitative structure/property relationships for polymers.
AB - A new computational methodology is presented for making rapid and accurate predictions of chemical, physical and mechanical properties of polymers based on their molecular structure. The method uses a set of topological indices derived from graph theory to numerically describe the structure of a monomeric repeating unit for a given polymer (structural descriptors) and relates these indices to a set of polymer properties by utilizing an artificial neural network. The neural network is able to efficiently formulate all of the correlations (i.e., between structural descriptor‐property, property‐property, structural descriptor‐structural descriptor: both linear and nonlinear dependencies) necessary to make accurate predictions. Results have been obtained for up to 9 properties of 357 different polymers with an average prediction error of < 3% and a maximum error of 12%, demonstrating superiority over other quantitative structure/property relationships for polymers.
UR - http://www.scopus.com/inward/record.url?scp=84981454195&partnerID=8YFLogxK
U2 - 10.1002/mats.1994.040030207
DO - 10.1002/mats.1994.040030207
M3 - Article
AN - SCOPUS:84981454195
SN - 1022-1344
VL - 3
SP - 363
EP - 378
JO - Macromolecular Theory and Simulations
JF - Macromolecular Theory and Simulations
IS - 2
ER -