A 9-qubit parameterized quantum circuit predicts protein-ligand binding free energies with 2.37 kcal/mol RMSD and 0.65 Pearson r on the PDBbind Core set, while tolerating shot noise and light gate noise.
A Quantum Convolutional Neural Network on NISQ Devices
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abstract
Quantum machine learning is one of the most promising applications of quantum computing in the Noisy Intermediate-Scale Quantum(NISQ) era. Here we propose a quantum convolutional neural network(QCNN) inspired by convolutional neural networks(CNN), which greatly reduces the computing complexity compared with its classical counterparts, with $O((log_{2}M)^6) $ basic gates and $O(m^2+e)$ variational parameters, where $M$ is the input data size, $m$ is the filter mask size and $e$ is the number of parameters in a Hamiltonian. Our model is robust to certain noise for image recognition tasks and the parameters are independent on the input sizes, making it friendly to near-term quantum devices. We demonstrate QCNN with two explicit examples. First, QCNN is applied to image processing and numerical simulation of three types of spatial filtering, image smoothing, sharpening, and edge detection are performed. Secondly, we demonstrate QCNN in recognizing image, namely, the recognition of handwritten numbers. Compared with previous work, this machine learning model can provide implementable quantum circuits that accurately corresponds to a specific classical convolutional kernel. It provides an efficient avenue to transform CNN to QCNN directly and opens up the prospect of exploiting quantum power to process information in the era of big data.
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Quantum Machine Learning for Predicting Binding Free Energies in Structure-Based Virtual Screening
A 9-qubit parameterized quantum circuit predicts protein-ligand binding free energies with 2.37 kcal/mol RMSD and 0.65 Pearson r on the PDBbind Core set, while tolerating shot noise and light gate noise.