PMO: compare the sample efficiency of 25 molecular optimization methods

In this paper, PMO（Practical Molecular Optimization）, The largest molecular optimization so far benchmark. The article is entitled Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization[1], from MIT Of Connor Coley Group and UIUC Of Jimeng Sun Group work together . In this paper , Author implementation / collect / Expanded 25 A representative method of molecular optimization , And tested each method in 23 Performance of optimization properties (5 An independent test ), Put forward AUC Top-X Of metric, The optimization efficiency of the algorithm is emphatically compared （sample efficiency）, A key step has been taken in realizing the real application of molecular Optimization Algorithm .

Paper title ：

Sample Efficiency Matters: A Benchmark for Practical Molecular Optimization

Thesis link ：

https://arxiv.org/abs/2206.12411

The code is open source ：

https://github.com/wenhao-gao/mol_opt

All methods can be run through with one line of code , It lays a foundation for the development of algorithms in the future , Provides baseline.