Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules

Abstract Discovery of high-performance materials and molecules requires identifying extremes with property values that fall outside the known distribution. Therefore, the ability to extrapolate to out-of-distribution (OOD) property values is critical for both solid-state materials and molecular design. Our objective is to train predictor models that extrapolate zero-shot to higher ranges than in the training data, given the chemical compositions of solids or molecular graphs and their property values. We propose using a transductive approach to OOD property prediction, achieving improvements in prediction accuracy. In particular, our method improves extrapolative precision by 1.8× for materials and 1.5× for molecules, and boosts recall of high-performing candidates by up to 3×. Our method leverages analogical input-target relations in the training and test sets, enabling generalization beyond the training target support, and can be applied to any other material and molecular tasks.