DGLGraphTransformer + AttentiveFPModel
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| Test set | Target label | Metric | Score | 
|---|---|---|---|
| test | RET | r2 | -0.02749090238043861 | 
| test | RET | pearsonr | 0.043072023696497826 | 
| test | RET | spearmanr | -0.02410615698920036 | 
| test | RET | explained_var | -0.01715623354624074 | 
| test | RET | mean_squared_error | 806.7577084322944 | 
| test | RET | mean_absolute_error | 22.160465402042167 | 
| test | RET_(V804L_mutant) | r2 | -0.046768737862511456 | 
| test | RET_(V804L_mutant) | pearsonr | -0.0004940595489966828 | 
| test | RET_(V804L_mutant) | spearmanr | 0.035265148185660365 | 
| test | RET_(V804L_mutant) | explained_var | -0.028850480812857793 | 
| test | RET_(V804L_mutant) | mean_squared_error | 733.8265938107994 | 
| test | RET_(V804L_mutant) | mean_absolute_error | 20.839685050515566 | 
| test | RET_(Y791F_mutant) | r2 | -0.05315978652279729 | 
| test | RET_(Y791F_mutant) | pearsonr | 0.028405142514397075 | 
| test | RET_(Y791F_mutant) | spearmanr | -0.026490260359219617 | 
| test | RET_(Y791F_mutant) | explained_var | -0.02922105278018705 | 
| test | RET_(Y791F_mutant) | mean_squared_error | 734.0659915287688 | 
| test | RET_(Y791F_mutant) | mean_absolute_error | 21.219283976835364 |