Method for determining a physical or chemical property of a molecular compound with a known molecular structure

摘要

The method involves selecting a sub-set of molecular compounds from a database (Z-cand) based on a multidimensional descriptive analysis of molecular structures of the compounds. A parameterized function (g-theta) defined based on parameters of a vector is formed for each compound by graph machines. Physical/chemical property of the compound is experimentally measured. Value for each parameter is estimated such that, for each compound, the function gives a result equal to the corresponding measurement. The property of the compound is determined by forming the function and using the parameters.