Structure Input 3D-Structure Generation Calculation of Properties Structure Coding Network Training IR Spectrum Simulation

Structure Coding

Neural Networks are used for the simulation of IR spectra. They need for input a data vector of constant length, in our case, a representation of a molecular 3D structure by a fixed number of descriptors. A method had therefore to be developed to transform the three-dimensional molecular structure and associated physicochemical atomic properties into a one-dimensional mathematical function. This procedure is called structure coding.

Two methods have been developed to encode a 3D structure for the purpose of IR spectrum simulation: Radial Distribution Function Coding and 3D-MoRSE Coding.