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natelgrw
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AMAX-Models

Tabular Regression
chemistry
molecular-property-prediction
drug-discovery
Model card Files
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@@ -16,7 +16,7 @@ Version: **1.0.0**
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  | Model | Architecture | Overall RMSE (nm) | Overall MAE (nm) | Overall R<sup>2</sup> |
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  |-----|-----|-----|-----|-----|
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- | AMAX_XGB1 | XGBoost | 182.81 | 119.30 | 0.659 |
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  | AMAX_MLP1 | PyTorch Sequential MLP | 64.152 | 44.388 | 0.669 |
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  All models were evaluated across rigorous scaffold, cluster, and method splits.
 
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  | Model | Architecture | Overall RMSE (nm) | Overall MAE (nm) | Overall R<sup>2</sup> |
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  |-----|-----|-----|-----|-----|
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+ | AMAX_XGB1 | XGBoost | 56.488 | 36.005 | 0.746 |
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  | AMAX_MLP1 | PyTorch Sequential MLP | 64.152 | 44.388 | 0.669 |
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  All models were evaluated across rigorous scaffold, cluster, and method splits.