Inverse analysis method based on the integer programming method of machine learning QSAR

We have developed a novel framework for inferring a chemical graph. Given an ANN that maps a feature vector x = f (G) of a chemical graph G to a predicted value eta(x) of a chemical property to G, we formulate an integer program that simulates the functions f and eta. Given a target value y*, we can infer a chemical graph G such that. (f (G)) = y* by solving the integer program.