DGLGraphTransformer + GATModel
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| Test set | Target label | Metric | Score |
|---|---|---|---|
| test | LOG_HLM_CLint | r2 | 0.14401739278657533 |
| test | LOG_HLM_CLint | pearsonr | 0.4195478442053596 |
| test | LOG_HLM_CLint | spearmanr | 0.40790781115878577 |
| test | LOG_HLM_CLint | explained_var | 0.17395220252454136 |
| test | LOG_HLM_CLint | mean_squared_error | 0.3458872821076171 |
| test | LOG_HLM_CLint | mean_absolute_error | 0.4976435823612876 |
| test | LOG_HPPB | r2 | 0.3497711632470205 |
| test | LOG_HPPB | pearsonr | 0.6163059749497926 |
| test | LOG_HPPB | spearmanr | 0.641709581235748 |
| test | LOG_HPPB | explained_var | 0.35305404044894784 |
| test | LOG_HPPB | mean_squared_error | 0.4635777615258005 |
| test | LOG_HPPB | mean_absolute_error | 0.5505455023506662 |
| test | LOG_MDR1-MDCK_ER | r2 | 0.24841088091794739 |
| test | LOG_MDR1-MDCK_ER | pearsonr | 0.5474040322590623 |
| test | LOG_MDR1-MDCK_ER | spearmanr | 0.5390098502852663 |
| test | LOG_MDR1-MDCK_ER | explained_var | 0.29781173443492803 |
| test | LOG_MDR1-MDCK_ER | mean_squared_error | 0.36123013512817087 |
| test | LOG_MDR1-MDCK_ER | mean_absolute_error | 0.46973982368692496 |
| test | LOG_RLM_CLint | r2 | 0.13264242083430944 |
| test | LOG_RLM_CLint | pearsonr | 0.4374977249549388 |
| test | LOG_RLM_CLint | spearmanr | 0.43336479219752877 |
| test | LOG_RLM_CLint | explained_var | 0.13277896316008142 |
| test | LOG_RLM_CLint | mean_squared_error | 0.4736229145824808 |
| test | LOG_RLM_CLint | mean_absolute_error | 0.5762838811225096 |
| test | LOG_RPPB | r2 | 0.3016284341189682 |
| test | LOG_RPPB | pearsonr | 0.6425953004395243 |
| test | LOG_RPPB | spearmanr | 0.6017421602787458 |
| test | LOG_RPPB | explained_var | 0.39886267441713186 |
| test | LOG_RPPB | mean_squared_error | 0.34379248712766575 |
| test | LOG_RPPB | mean_absolute_error | 0.47494655939025143 |
| test | LOG_SOLUBILITY | r2 | 0.02702895649220305 |
| test | LOG_SOLUBILITY | pearsonr | 0.19503226578173447 |
| test | LOG_SOLUBILITY | spearmanr | 0.28617520318065476 |
| test | LOG_SOLUBILITY | explained_var | 0.033039273326183616 |
| test | LOG_SOLUBILITY | mean_squared_error | 0.45262414711854404 |
| test | LOG_SOLUBILITY | mean_absolute_error | 0.4788248784089314 |