Fig. 9
From: Human-in-the-loop active learning for goal-oriented molecule generation
a Chemist intervention using EPIG significantly improves the alignment between predicted and oracle DRD2 bioactivity scores (in red) compared to no intervention (in gray). To compare the impact of real chemist intervention versus the oracle (as described in Eq. 11), we also report the DRD2 bioactivity scores obtained through optimizing the fine-tuned predictor (in blue). EPIG was used for selecting the queries for both chemists and the oracle. b Percentage agreement of chemist assessments with DRD2 bioactivity predictions (solid orange line) and their confidence scores (dashed orange line) across the top 500 high-scoring molecules from the multi-objective generation run