Benchmark_Sample_Efficiency_neurips_data

Table 4: We report the mean and standard deviation of AUC Top-10 from 5 independent runs. Figure 9. Though SA_Score is not a great metric, we could see that synthesis-based methods have The diversity is defined as the averaged internal distance within a batch of molecules, measured by Tanimoto similarity. We could see a general trend that the stronger a model is in optimization, the less diverse the results are. In this section, we elaborate the implementation details for each method. To avoid the bias introduced by different dataset, e.g., ZINC, ChemBL, for all the methods, we use ZINC to (i) train/pretrain the model; (ii) provide initial molecule set and (iii) extract vocabulary set.