Benchmarks

3D

• GenBench3D: Benchmarking structure-based three-dimensional molecular generative models using GenBench3D
  

  

Expert Feedback

• 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.
  

  

• SMINA Docking Benchmark: We Should at Least Be Able to Design Molecules That Dock Well
  

  

• moses: Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
  

  

LLM Generation

• TOMG-Bench: Evaluating LLMs on Text-based Open Molecule Generation
  

  

Target Aware De Novo Generation

• CBGBench: Fill in the Blank of Protein-Molecule Complex Binding Graph
  

  

• Durian: Comprehensive Benchmark for Structure-Based 3D Molecular Generation
  

  

• From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics: From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics

  

• POKMOL-3D: Benchmark Set and Evaluation of Protein Pocket-Based 3D Molecular Generative Models