changeset 4:3957cd124013 draft

planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/tools/tabpfn commit f514c9038f1aac1ef0ca40a9f4866b1ad0fc7747

--- a/main.py	Mon Jan 20 15:45:07 2025 +0000
+++ b/main.py	Tue Feb 11 10:14:02 2025 +0000
@@ -11,8 +11,9 @@
     average_precision_score,
     precision_recall_curve,
     r2_score,
-    root_mean_squared_error
+    root_mean_squared_error,
 )
+from sklearn.preprocessing import label_binarize
 from tabpfn import TabPFNClassifier, TabPFNRegressor
 
 
@@ -23,12 +24,42 @@
     return features, labels
 
 
-def classification_plot(xval, yval, leg_label, title, xlabel, ylabel):
+def classification_plot(y_true, y_scores):
     plt.figure(figsize=(8, 6))
-    plt.plot(xval, yval, label=leg_label)
-    plt.xlabel(xlabel)
-    plt.ylabel(ylabel)
-    plt.title(title)
+    is_binary = len(np.unique(y_true)) == 2
+    if is_binary:
+        # Compute precision-recall curve
+        precision, recall, _ = precision_recall_curve(y_true, y_scores[:, 1])
+        average_precision = average_precision_score(y_true, y_scores[:, 1])
+        plt.plot(
+            recall,
+            precision,
+            label=f"Precision-Recall Curve (AP={average_precision:.2f})",
+        )
+        plt.title("Precision-Recall Curve (binary classification)")
+    else:
+        y_true_bin = label_binarize(y_true, classes=np.unique(y_true))
+        n_classes = y_true_bin.shape[1]
+        class_labels = [f"Class {i}" for i in range(n_classes)]
+        # Plot PR curve for each class
+        for i in range(n_classes):
+            precision, recall, _ = precision_recall_curve(
+                y_true_bin[:, i], y_scores[:, i]
+            )
+            ap_score = average_precision_score(y_true_bin[:, i], y_scores[:, i])
+            plt.plot(
+                recall, precision, label=f"{class_labels[i]} (AP = {ap_score:.2f})"
+            )
+        # Compute micro-average PR curve
+        precision, recall, _ = precision_recall_curve(
+            y_true_bin.ravel(), y_scores.ravel()
+        )
+        plt.plot(
+            recall, precision, linestyle="--", color="black", label="Micro-average"
+        )
+        plt.title("Precision-Recall Curve (Multiclass Classification)")
+    plt.xlabel("Recall")
+    plt.ylabel("Precision")
     plt.legend(loc="lower left")
     plt.grid(True)
     plt.savefig("output_plot.png")
@@ -66,20 +97,7 @@
         y_eval = classifier.predict(te_features)
         pred_probas_test = classifier.predict_proba(te_features)
         if len(te_labels) > 0:
-            precision, recall, thresholds = precision_recall_curve(
-                te_labels, pred_probas_test[:, 1]
-            )
-            average_precision = average_precision_score(
-                te_labels, pred_probas_test[:, 1]
-            )
-            classification_plot(
-                recall,
-                precision,
-                f"Precision-Recall Curve (AP={average_precision:.2f})",
-                "Precision-Recall Curve",
-                "Recall",
-                "Precision",
-            )
+            classification_plot(te_labels, pred_probas_test)
     else:
         regressor = TabPFNRegressor()
         regressor.fit(tr_features, tr_labels)

--- a/tabpfn.xml	Mon Jan 20 15:45:07 2025 +0000
+++ b/tabpfn.xml	Tue Feb 11 10:14:02 2025 +0000
@@ -2,7 +2,7 @@
     <description>with PyTorch</description>
     <macros>
         <token name="@TOOL_VERSION@">2.0.3</token>
-        <token name="@VERSION_SUFFIX@">1</token>
+        <token name="@VERSION_SUFFIX@">1.1</token>
     </macros>
     <creator>
         <organization name="European Galaxy Team" url="https://galaxyproject.org/eu/" />
@@ -57,7 +57,26 @@
 	    <param name="train_data" value="classification_local_train_rows.tabular" ftype="tabular" />
 	    <param name="test_data" value="classification_local_test_rows_labels.tabular" ftype="tabular" />
 	    <param name="testhaslabels" value="haslabels" />
-	    <output name="output_plot" file="pr_curve.png" compare="sim_size" />
+	    <output name="output_plot" file="prc_binary.png" compare="sim_size" />
+        </test>
+    	<test expect_num_outputs="2">
+	    <param name="selected_task" value="Classification" />
+	    <param name="train_data" value="train_data_multiclass.tabular" ftype="tabular" />
+	    <param name="test_data" value="test_data_multiclass_labels.tabular" ftype="tabular" />
+	    <param name="testhaslabels" value="haslabels" />
+	    <output name="output_plot" file="prc_multiclass.png" compare="sim_size" />
+        </test>
+        <test expect_num_outputs="1">
+	    <param name="selected_task" value="Classification" />
+	    <param name="train_data" value="train_data_multiclass.tabular" ftype="tabular" />
+	    <param name="test_data" value="test_data_multiclass_nolabels.tabular" ftype="tabular" />
+	    <param name="testhaslabels" value="" />
+	    <output name="output_predicted_data">
+	        <assert_contents>
+                    <has_n_columns n="11" />
+		    <has_n_lines n="502" />
+                </assert_contents>
+            </output>
         </test>
 	<test expect_num_outputs="2">
             <param name="selected_task" value="Regression" />

--- a/test-data/classification_local_test_rows_labels.tabular	Mon Jan 20 15:45:07 2025 +0000
+++ b/test-data/classification_local_test_rows_labels.tabular	Tue Feb 11 10:14:02 2025 +0000
@@ -1,3 +1,5 @@
 SpMax_L	J_Dz(e)	nHM	F01[N-N]	F04[C-N]	NssssC	nCb-	C%	nCp	nO	F03[C-N]	SdssC	HyWi_B(m)	LOC	SM6_L	F03[C-O]	Me	Mi	nN-N	nArNO2	nCRX3	SpPosA_B(p)	nCIR	B01[C-Br]	B03[C-Cl]	N-073	SpMax_A	Psi_i_1d	B04[C-Br]	SdO	TI2_L	nCrt	C-026	F02[C-N]	nHDon	SpMax_B(m)	Psi_i_A	nN	SM6_B(m)	nArCOOR	nX	Class
 3.919	2.6909	0	0	0	0	0	31.4	2	0	0	0	3.106	2.55	9.002	0	0.96	1.142	0	0	0	1.201	0	0	0	0	1.932	0.011	0	0	4.489	0	0	0	0	2.949	1.591	0	7.253	0	0	1
 4.17	2.1144	0	0	0	0	0	30.8	1	1	0	0	2.461	1.393	8.723	1	0.989	1.144	0	0	0	1.104	1	0	0	0	2.214	-0.204	0	0	1.542	0	0	0	0	3.315	1.967	0	7.257	0	0	1
+3.919	2.6909	0	0	0	0	0	31.4	2	0	0	0	3.106	2.55	9.002	0	0.96	1.142	0	0	0	1.201	0	0	0	0	1.932	0.011	0	0	4.489	0	0	0	0	2.949	1.591	0	7.253	0	0	0
+4.17	2.1144	0	0	0	0	0	30.8	1	1	0	0	2.461	1.393	8.723	1	0.989	1.144	0	0	0	1.104	1	0	0	0	2.214	-0.204	0	0	1.542	0	0	0	0	3.315	1.967	0	7.257	0	0	0

Binary file test-data/pr_curve.png has changed

Binary file test-data/prc_binary.png has changed

Binary file test-data/prc_multiclass.png has changed

--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_data_multiclass_labels.tabular	Tue Feb 11 10:14:02 2025 +0000
@@ -0,0 +1,502 @@
+Feature_1	Feature_2	Feature_3	Feature_4	Feature_5	Feature_6	Feature_7	Feature_8	Feature_9	Feature_10	Target
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/test_data_multiclass_nolabels.tabular	Tue Feb 11 10:14:02 2025 +0000
@@ -0,0 +1,502 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/train_data_multiclass.tabular	Tue Feb 11 10:14:02 2025 +0000
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