bioRxiv2023
Kernel-based methods, such as Support Vector Machines (SVM), have demonstrated their utility in various machine learning (ML) tasks, including sequence classification. However, these methods face two primary challenges:(i) the computational complexity associated with kernel computation, which involves an exponential time requirement for dot product calculation, and (ii) the scalability issue of storing the large n x n matrix in memory when the number of data points(n) becomes too large. Although approximate methods can address the computational complexity problem, scalability remains a concern for conventional kernel methods. This paper presents a novel and efficient embedding method that overcomes both the computational and scalability challenges inherent in kernel methods. To address the computational challenge, our approach involves extracting the k-mers/nGrams (consecutive character substrings) from a given biological sequence, computing a sketch of the sequence, and performing dot product calculations using the sketch. By avoiding the need to compute the entire spectrum (frequency count) and operating with low-dimensional vectors (sketches) for sequences instead of the memory-intensive n x n matrix or full-length spectrum, our method can be readily scaled to handle a large number of sequences, effectively resolving the scalability problem. Furthermore, conventional kernel methods often rely on limited algorithms (e.g., kernel SVM) for underlying ML tasks. In contrast, our proposed fast and alignment-free spectrum method can serve as input for various distance-based (e.g., k-nearest neighbors) and non-distance-based (e.g., decision tree) ML methods used in classification and clustering tasks. We achieve superior prediction for coronavirus spike/Peplomer using our method on real biological sequences excluding full genomes. Moreover, our proposed method outperforms several state-of-the-art embedding and kernel methods in terms of both predictive performance and computational runtime.