MolMVC: Enhancing molecular representations for drug-related tasks through multi-view contrastive learning.

Journal: Bioinformatics (Oxford, England)
Published Date: Sep 1, 2024

Abstract

MOTIVATION: Effective molecular representation is critical in drug development. The complex nature of molecules demands comprehensive multi-view representations, considering 1D, 2D, and 3D aspects, to capture diverse perspectives. Obtaining representations that encompass these varied structures is crucial for a holistic understanding of molecules in drug-related contexts.

Authors

  • Zhijian Huang
    School of Computer Science and Engineering, Central South University, 410075, Changsha, China.
  • Ziyu Fan
    School of Computer Science and Engineering, Central South University, Changsha 410083, China.
  • Siyuan Shen
  • Min Wu
    Guizhou University of Traditional Chinese Medicine, Guiyang, Guizhou Province, China.
  • Lei Deng
    1] Center for Brain Inspired Computing Research (CBICR), Department of Precision Instrument, Tsinghua University, Beijing 100084, China [2] Optical Memory National Engineering Research Center, Department of Precision Instrument, Tsinghua University, Beijing 100084, China.

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