Predicting structure/property relationships in multi-dimensional nanoparticle data using t-distributed stochastic neighbour embedding and machine learning

Combining researchers’ domain expertise and advanced dimension reduction methods we demonstrate how visually comparing the distribution of nanoparticles mapped from multiple dimensions to a two dimensional plane can rapidly identify possible single-structure/property relationships and to a lesser extent multi-structure/property relationships. These relationships can be further investigated and confirmed with machine learning, using genetic programming to inform the choice of property-specific models and their hyper-parameters. In the case of our nanodiamond case study, we visually identify and confirm a strong relationship between the size and the probability of observation (stability) and a more complicated (and visually ambiguous) relationship between the ionisation potential and band gaps with a range of different structural, chemical and statistical surface features, making it more difficult to engineer in practice.