Predicting peptide properties from mass spectrometry data using deep attention-based multitask network and uncertainty quantification.

Database search algorithms reduce the number of potential candidate peptides against which scoring needs to be performed using a single (i.e. mass) property for filtering. While useful, filtering based on one property may lead to exclusion of non-abundant spectra and uncharacterized peptides - potentially exacerbating the effect. Here we present , a novel attention and multitask deep-network, which can multiple peptide properties (length, missed cleavages, and modification status) directly from spectra. We demonstrate that can predict these properties with up to 97% accuracy resulting in search-space reduction by more than 90%. As a result, our end-to-end pipeline is shown to exhibit 8x to 12x speedups with peptide deduction accuracy comparable to algorithmic techniques. We also formulate two uncertainty estimation metrics, which can distinguish between in-distribution and out-of-distribution data (ROC-AUC 0.99) and predict high-scoring mass spectra against correct peptide (ROC-AUC 0.94). These models and metrics are integrated in an end-to-end ML pipeline available at https://github.com/pcdslab/ProteoRift.