Machine learning surrogate for the leaf PROSPECT-D model and its applications across plant species

Leaf hyperspectral reflectance (HSR) data have gained increasing attention due to their usage in predicting a range of leaf physiological, biochemical, structural, and photosynthetic traits using machine learning (ML) models. The PROSPECT family of models offers a complementary, mechanistic means to estimate leaf traits from HSR data using model inversion. However, a comprehensive evaluation of the accuracy and transferability of the PROSPECT model across a large set of species is hindered by the limited availability of ground truth data sets. Here, we employed a combination of inversion and forward simulation of the PROSPECT-D model across a broad range of species and identified four narrow wavebands linked to environmental effects. We also introduced a novel framework using partial least squares regression to enable the analysis of the transferability of the machine learning models trained base on the PROSPECT-D across species. This analysis revealed trait-specific patterns of transferability for the machine learning surrogate based on the PROSPECT-D forward model. We then extended this analysis to PROSPECT-D inversion using neural networks and developed a fast, accurate deep-learning-based surrogate inversion approach to estimate leaf traits from measured HSR data. Our data-driven framework paves the way for improving the accuracy of PROSPECT and similar mechanistic models.