Benchmarking

  • GenBench3D: Benchmarking structure-based three-dimensional molecular generative models using GenBench3D
    Code Last Commit Publication
  • GuacaMol: Framework for benchmarking models in de novo molecular design, providing a standard suite of tests to evaluate the performance of generative models in producing molecules with desired properties.
    Code Last Commit Publication
  • moses: Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
    Code Last Commit Publication
  • SMINA Docking Benchmark: We Should at Least Be Able to Design Molecules That Dock Well
    Code Last Commit Publication