| Retrosynthesis |
给定目标分子，预测可行前体或反应路径，并评估关键断键决策是否合理 |
USPTO-50K、USPTO-Full |
Top-k Accuracy、Round-trip Accuracy、路径成功率 |
| Metabolism |
预测分子在酶环境中的代谢位点或易反应键位 |
XenoSite Phase I、XenoSite UGT、CYP SOM 数据集 |
Top-k Accuracy、AUROC、位点命中率 |
| Enzyme Reactivity |
预测酶与底物/反应之间的反应性匹配或可催化性 |
EnzymeMap、ReactZyme |
Top-k Accuracy、MRR / Recall@k、反应检索准确率 |
| Binding FE |
预测蛋白-配体结合强弱或候选排序 |
PDBbind、CASF-2016 |
Pearson / Spearman、RMSE、Ranking Power |
XiangTan University
