Quantum Machine Learning in Drug Discovery: Applications in Academia and Pharmaceutical Industries

Chem Rev. 2025 Jun 25;125(12):5436-5460. doi: 10.1021/acs.chemrev.4c00678. Epub 2025 Jun 6.

Abstract

The nexus of quantum computing and machine learning─quantum machine learning─offers the potential for significant advancements in chemistry. This Review specifically explores the potential of quantum neural networks on gate-based quantum computers within the context of drug discovery. We discuss the theoretical foundations of quantum machine learning, including data encoding, variational quantum circuits, and hybrid quantum-classical approaches. Applications to drug discovery are highlighted, including molecular property prediction and molecular generation. We provide a balanced perspective, emphasizing both the potential benefits and the challenges that must be addressed.

Publication types

  • Review

MeSH terms

  • Academia
  • Drug Discovery* / methods
  • Drug Industry*
  • Humans
  • Machine Learning*
  • Neural Networks, Computer
  • Quantum Theory*