Massively Parallel Open Modification Spectral Library Searching with Hyperdimensional Computing (2211.16422v2)

Abstract: Mass spectrometry, commonly used for protein identification, generates a massive number of spectra that need to be matched against a large database. In reality, most of them remain unidentified or mismatched due to unexpected post-translational modifications. Open modification search (OMS) has been proposed as a strategy to improve the identification rate by considering every possible change in spectra, but it expands the search space exponentially. In this work, we propose HyperOMS, which redesigns OMS based on hyperdimensional computing to cope with such challenges. Unlike existing algorithms that represent spectral data with floating point numbers, HyperOMS encodes them with high dimensional binary vectors and performs the efficient OMS in high-dimensional space. With the massive parallelism and simple boolean operations, HyperOMS can be efficiently handled on parallel computing platforms. Experimental results show that HyperOMS on GPU is up to $17\times$ faster and $6.4\times$ more energy efficient than the state-of-the-art GPU-based OMS tool while providing comparable search quality to competing search tools.