Tag: Molecular Representation

All the articles with the tag "Molecular Representation".

• Graph Neural Network For Drug Discovery

  Published: 11 May, 2024

  • 5 min read

  

  How integrating 2D molecular graphs with ensembles of 3D conformers via an efficient, geometry-aware barycenter pooling mechanism yields state-of-the-art molecular property prediction.

  •  Graph Neural Network
  •  Molecular Representation
  •  Optimal Transport