Materials Discovery with Extreme Properties via AI-Driven Combinatorial Chemistry

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability distribution of data. Herein, we develop AI-driven combinatorial chemistry, which is a rule-based inverse molecular designer that does not rely on data. Since our model has the potential to generate all possible molecular structures that can be obtained from combinations of molecular fragments, unknown materials with superior properties can be discovered. We theoretically and empirically demonstrate that our model is more suitable for discovering better materials than probability distribution-learning models. In an experiment aimed at discovering molecules that hit seven target properties, our model discovered 1,315 of all target-hitting molecules and 7,629 of five target-hitting molecules out of 100,000 trials, whereas the probability distribution-learning models failed. To illustrate the performance in actual problems, we also demonstrate that our models work well on two practical applications: discovering protein docking materials and HIV inhibitors.