title: Soft computing in the design of nontoxic chemicals.
abstract: This research focuses on the use of soft computing to aid in the development of novel, state-of-the-art, nontoxic dyes which are of commercial importance to the U.S. textile industry. Where appropriate, modern molecular orbital (MO) and density functional (DF) techniques are employed to establish the necessary databases of molecular properties to be used in conjunction with the neural network approach. In this research, we focused on the following: (1) using molecular modeling to establish databases of various molecular properties of azo dyes required as input for our neural network approach; (2) designing and implementing a neural network architecture suitable to process these databases; and (3) investigating combinations of molecular descriptors needed to predict various properties of the azo dyes.
authors.affiliation: Computer Information Systems Department, School of Textiles and Materials Technology, Philadelphia University, Philadelphia, Pennsylvania 19144, USA.
authors.forename: Les
authors.initials: L
authors.lastname: Sztandera
authors.forename: Mendel
authors.initials: M
authors.lastname: Trachtman
authors.forename: Charles
authors.initials: C
authors.lastname: Bock
authors.forename: Janardhan
authors.initials: J
authors.lastname: Velga
authors.forename: Ashish
authors.initials: A
authors.lastname: Garg