Patent ID: 8126823
Filing Date: 2012-02-28
Classification: G06K,G16C

Abstract:
1. A computer implemented method of modelling a numerical property of a molecule, the method comprising: a) automatically defining a plurality of clauses implemented as logic programs having a Boolean output, by automated hypothesising of inductive logic programming clauses based on the molecule; b) applying the logic programs to a plurality of molecules having a known value of the numerical property to derive a Boolean output of each logic program for each molecule to populate a matrix X of size M×N, where M is the number of molecules and N is the number of clauses; c) computing a kernel function which provides a measure of similarity between each pair of the plurality of molecules having a known value of the numerical property, the kernel function being a function of the number of logic programs of which the output is Boolean TRUE for both molecules of the pairs, wherein the value of the kernel function increases with the number of Boolean outputs which are TRUE for both molecules of the pair of molecules and decreases with the number of Boolean outputs which are TRUE for one or other of the pair of molecules; and d) using the kernel function to derive a support vector regression model of the relationship between the clauses and the numerical property of the molecules using support vector regression.