Invited: Drug Discovery Approaches using Quantum Machine Learning
Junde Li, Mahabubul Alam, Congzhou M. Sha, Jian Wang, Nikolay V. Dokholyan, Swaroop Ghosh
Abstract
Traditional drug discovery pipelines can require multiple years and billions of dollars of investment. Deep generative and discriminative models are widely adopted to assist in drug development. Classical machines cannot efficiently reproduce the atypical patterns of quantum computers, which may improve the quality of learned tasks. We propose a suite of quantum machine learning techniques: incorporating generative adversarial networks (GAN), convolutional neural networks (CNN) and variational auto-encoders (VAE) to generate small drug molecules, classify binding pockets in proteins, and generate large drug molecules, respectively.
Topics & Concepts
Computer scienceDiscriminative modelGenerative grammarSuiteAutoencoderArtificial intelligenceDrug discoveryConvolutional neural networkMachine learningDeep learningQuantumBioinformaticsPhysicsArchaeologyBiologyQuantum mechanicsHistoryComputational Drug Discovery MethodsMachine Learning in Materials ScienceGenetics, Bioinformatics, and Biomedical Research