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Reinforced Molecular Optimization with Neighborhood-Controlled Grammars
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Measured effects reported in the paper
| What was changed | Where | Measured | Effect |
|---|---|---|---|
| add edge feature updating to the GCN policy network (ablation) | MNCE-RL · ZINC250k penalized logP, unlimited evaluations | 1st best penalized logP: 14.49 -> 18.33 | Helped |
| add edge feature updating to the GCN policy network (ablation) | MNCE-RL · ZINC250k penalized logP, unlimited evaluations | Top 50 average penalized logP: 14.16 -> 17.76 | Helped |
| add edge feature updating to the GCN policy network (ablation) | MNCE-RL · ZINC250k QED, unlimited evaluations | QED score: 0.948 -> 0.948 | No clear effect |
| use molecular NCE grammars with RL instead of GCPN atom-by-atom generation (MNCE-RL_OEU vs GCPN) (ablation) | RL molecule generator · ZINC250k penalized logP, unlimited evaluations | 1st best penalized logP: 7.98 -> 14.49 | Helped |
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