The invention is machine learning based method of, or system configured for, identifying candidate, small, drug-like molecules, in which a tensor network representation of molecular quantum states of a dataset of small, drug-like molecules is provided as an input to a machine learning system, such as a neural network system. The machine learning method or system may is itself configured as a tensor network. A training dataset may be used to train the machine learning system, and the training dataset is a tensor network representation of the molecular quantum states of small drug-like molecules.
Independent Claim 1. A machine learning based method of identifying candidate, small, drug-like molecules, comprising the step of providing molecular orbital representations of drug-like molecules and/or parts of proteins relevant to an interaction with the molecules, as an input to a machine learning system, to predict molecular properties and identify candidate drug-like molecules.