GPU-Accelerated Approximate Kernel Method for Quantum Machine Learning

Abstract: Conventional kernel-based machine learning models for ab initio potential energy surfaces, while accurate and convenient in small data regimes, suffer immense computational cost as training set sizes increase. We introduce QML-Lightning, a PyTorch package containing GPU-accelerated approximate kernel models, which reduces the training time by several orders of magnitude, yielding trained models within seconds. QML-Lightning includes a cost-efficient GPU implementation of FCHL19, which together can yield energy and force predictions with competitive accuracy on a microsecond-per-atom timescale. Using modern GPU hardware, we report learning curves of energies and forces as well as timings as numerical evidence for select legacy benchmarks from atomisitic simulation including QM9, MD-17, and 3BPA.