Quantum to Classical Neural Network Transfer Learning Applied to Drug Toxicity Prediction

Abstract

Toxicity is a roadblock that prevents an inordinate number of drugs from being used in potentially life-saving applications. Deep learning provides a promising solution to finding ideal drug candidates; however, the vastness of chemical space coupled with the underlying $\mathcal{O}(n^3)$ matrix multiplication means these efforts quickly become computationally demanding. To remedy this, we present a hybrid quantum-classical neural network for predicting drug toxicity, utilizing a quantum circuit design that mimics classical neural behavior by explicitly calculating matrix products with complexity $\mathcal{O}(n^2)$. Leveraging the Hadamard test for efficient inner product estimation rather than the conventionally used swap test, we reduce the number qubits by half and remove the need for quantum phase estimation. Directly computing matrix products quantum mechanically allows for learnable weights to be transferred from a quantum to a classical device for further training. We apply our framework to the Tox21 dataset and show that it achieves commensurate predictive accuracy to the model's fully classical