Martin-Baos, J., Garcia-Rodenas, R., Rodriguez-Benitez, L., and Bierlaire, M. (forthcoming)

Scalable Kernel Logistic Regression with Nystr�m Approximation: Theoretical Analysis and Application to Discrete Choice Modelling, Neurocomputing (accepted for publication)

The application of kernel-based Machine Learning (ML) techniques to discrete choice modelling using large datasets often faces challenges due to memory requirements and the considerable number of parameters involved in these models. This complexity hampers the efficient training of large-scale models. This paper addresses these problems of scalability by introducing the Nyström approximation for Kernel Logistic Regression (KLR) on large datasets. The study begins by presenting a theoretical analysis in which: i) the set of KLR solutions is characterised, ii) an upper bound to the solution of KLR with Nyström approximation is provided, and finally iii) a specialisation of the optimisation algorithms to Nyström KLR is described. After this, the Nyström KLR is computationally validated. Four landmark selection methods are tested, including basic uniform sampling, a k-means sampling strategy, and two non-uniform methods grounded in leverage scores. The performance of these strategies is evaluated using large-scale transport mode choice datasets and is compared with traditional methods such as Multinomial Logit (MNL) and contemporary ML techniques. The study also assesses the efficiency of various optimisation techniques for the proposed Nyström KLR model. The performance of gradient descent, Momentum, Adam, and L-BFGS-B optimisation methods is examined on these datasets. Among these strategies, the k-means Nyström KLR approach emerges as a successful solution for applying KLR to large datasets, particularly when combined with the L-BFGS-B and Adam optimisation methods. The results highlight the ability of this strategy to handle datasets exceeding 200,000 observations while maintaining robust performance.