Neural network-graph theory approach to the prediction of the physical properties of organic compounds
Journal Article
·
· Journal of Chemical Information and Computer Sciences
- Oak Ridge National Lab., TN (United States). Chemistry Div.
A new computational scheme is developed to predict physical properties of organic compounds on the basis of their molecular structure. The method uses graph theory to encode the structural information which is the numerical input for a neutral network. Calculated results for a series of saturated hydrocarbons demonstrate average accuracies of 1--2% with maximum deviations of 12--14%.
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-84OR21400
- OSTI ID:
- 131610
- Journal Information:
- Journal of Chemical Information and Computer Sciences, Vol. 34, Issue 4; Other Information: PBD: 1994
- Country of Publication:
- United States
- Language:
- English
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