Quantum Chemistry-Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials

We employed Density Functional Theory (DFT) to compute oxidation potentials of 1,400 homobenzylic ether molecules to search for the ideal redoxmer design for non-aqueous flow batteries. The generated data were used to construct an active learning model based on Bayesian optimization that targets candidates with desired oxidation potentials utilizing only a minimal number of DFT calculations. The active learning model demonstrated not only significant efficiency improvement over the random selection approach but also robust capability in identifying desired candidates in an untested set of 112,000 homobenzylic ether molecules. Our findings highlight the efficacy of quantum chemistry-informed active learning to accelerate the discovery of materials with targeted properties from a vast chemical space.