1. In a computer system having a user interface including a display and an input device, a method, comprising: generating a set of candidate molecules based on an evolutionary scheme in which an objective function to determine a fitness of a candidate molecule is a priori mathematically unexpressed, presenting on the display data based on the set of candidate molecules to at least one user, receiving through the input device at least one input from the at least one user, the at least one input based on the at least one user's evaluation of the presented set of candidate molecules, based on the at least one input, using at least the evolutionary scheme and the at least one input to generate an updated set of candidate molecules, and repeating the presenting and receiving.