Table 2 User preference scenarios
From: Enhancing chemical reaction search through contrastive representation learning and human-in-the-loop
Scenario ID | Condition for positive rating |
|---|---|
1 | The product in the retrieved reaction contains the same halogen atoms as the product in the query. |
2 | The number of reactants in the retrieved reaction matches the number of reactants in the query (or is 2 if no reactants are specified in the query). |
3 | The maximum Tanimoto similarity between the product and any reactant in the retrieved reaction exceeds 0.5. |
4 | Both conditions in Scenarios 1 and 2 are satisfied in the retrieved reaction. |
5 | Both conditions in Scenarios 1 and 3 are satisfied in the retrieved reaction. |