update notebooks.

Xiangyan93 · May 24, 2024 · 1e0e19d · 1e0e19d
1 parent c10f276
commit 1e0e19d
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Showing 8 changed files with 313 additions and 568 deletions.
diff --git a/mgktools/evaluators/metric.py b/mgktools/evaluators/metric.py
@@ -49,7 +49,7 @@ def eval_metric_func(y: List[float], y_pred: List[float], metric: Metric) -> flo
     elif metric == 'mse':
         return mean_squared_error(y, y_pred)
     elif metric == 'rmse':
-        return np.sqrt(eval_metric_func(y, y_pred, 'mse'))
+        return mean_squared_error(y, y_pred, squared=False)
     elif metric == 'max':
         return np.max(abs(y - y_pred))
     elif metric == 'spearman':

diff --git a/notebooks/1.tutorials/1.first_introduction.ipynb b/notebooks/1.tutorials/1.first_introduction.ipynb
diff --git a/notebooks/1.tutorials/2.pre-computed_kernel.ipynb b/notebooks/1.tutorials/2.pre-computed_kernel.ipynb
diff --git a/notebooks/1.tutorials/3.available_models.ipynb b/notebooks/1.tutorials/3.available_models.ipynb
diff --git a/notebooks/1.tutorials/4.evaluate_model_performance.ipynb b/notebooks/1.tutorials/4.evaluate_model_performance.ipynb
@@ -5,22 +5,7 @@
    "execution_count": 1,
    "id": "22f0c2dc",
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "WARNING:root:No normalization for BCUT2D_MWHI\n",
-      "WARNING:root:No normalization for BCUT2D_MWLOW\n",
-      "WARNING:root:No normalization for BCUT2D_CHGHI\n",
-      "WARNING:root:No normalization for BCUT2D_CHGLO\n",
-      "WARNING:root:No normalization for BCUT2D_LOGPHI\n",
-      "WARNING:root:No normalization for BCUT2D_LOGPLOW\n",
-      "WARNING:root:No normalization for BCUT2D_MRHI\n",
-      "WARNING:root:No normalization for BCUT2D_MRLOW\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "# Dataset.\n",
     "from mgktools.data.data import Dataset\n",
@@ -174,7 +159,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.4"
+   "version": "3.10.14"
   }
  },
  "nbformat": 4,

diff --git a/notebooks/2.hyperparameter_optimization/hyperparameter_optimization.ipynb b/notebooks/2.hyperparameter_optimization/hyperparameter_optimization.ipynb
diff --git a/notebooks/3.hybrid_kernel/1.RDKit_features.ipynb b/notebooks/3.hybrid_kernel/1.RDKit_features.ipynb
diff --git a/notebooks/4.interpretation/interpret.ipynb b/notebooks/4.interpretation/interpret.ipynb