Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization

@article{Gao2022SampleEM,
  title={Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization},
  author={Wenhao Gao and Tianfan Fu and Jimeng Sun and Connor W. Coley},
  journal={ArXiv},
  year={2022},
  volume={abs/2206.12411}
}
Molecular optimization is a fundamental goal in the chemical sciences and is of central interest to drug and material design. In recent years, significant progress has been made in solving challenging problems across various aspects of computational molecular optimizations, emphasizing high validity, diversity, and, most recently, synthesizability. Despite this progress, many papers report results on trivial or self-designed tasks, bringing additional challenges to directly assessing the… 

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