Spaces:
Runtime error
Runtime error
saicharan2804
commited on
Commit
·
6bdd4e7
1
Parent(s):
bbe40ff
Removed some metrics
Browse files- my_metric.py +14 -14
my_metric.py
CHANGED
@@ -8,7 +8,7 @@ from tdc import Oracle
|
|
8 |
|
9 |
|
10 |
_DESCRIPTION = """
|
11 |
-
|
12 |
Comprehensive suite of metrics designed to assess the performance of molecular generation models, for understanding how well a model can produce novel, chemically valid molecules that are relevant to specific research objectives.
|
13 |
|
14 |
"""
|
@@ -81,28 +81,28 @@ class my_metric(evaluate.Metric):
|
|
81 |
|
82 |
Results = metrics.get_all_metrics(gen = generated_smiles, train= train_smiles)
|
83 |
|
84 |
-
evaluator = Evaluator(name = 'Diversity')
|
85 |
-
Diversity = evaluator(generated_smiles)
|
86 |
|
87 |
evaluator = Evaluator(name = 'KL_Divergence')
|
88 |
KL_Divergence = evaluator(generated_smiles, train_smiles)
|
89 |
|
90 |
-
evaluator = Evaluator(name = 'FCD_Distance')
|
91 |
-
FCD_Distance = evaluator(generated_smiles, train_smiles)
|
92 |
|
93 |
-
evaluator = Evaluator(name = 'Novelty')
|
94 |
-
Novelty = evaluator(generated_smiles, train_smiles)
|
95 |
|
96 |
-
evaluator = Evaluator(name = 'Validity')
|
97 |
-
Validity = evaluator(generated_smiles)
|
98 |
|
99 |
|
100 |
Results.update({
|
101 |
-
"PyTDC_Diversity": Diversity,
|
102 |
-
"
|
103 |
-
"
|
104 |
-
"PyTDC_Novelty": Novelty,
|
105 |
-
"
|
106 |
})
|
107 |
|
108 |
|
|
|
8 |
|
9 |
|
10 |
_DESCRIPTION = """
|
11 |
+
|
12 |
Comprehensive suite of metrics designed to assess the performance of molecular generation models, for understanding how well a model can produce novel, chemically valid molecules that are relevant to specific research objectives.
|
13 |
|
14 |
"""
|
|
|
81 |
|
82 |
Results = metrics.get_all_metrics(gen = generated_smiles, train= train_smiles)
|
83 |
|
84 |
+
# evaluator = Evaluator(name = 'Diversity')
|
85 |
+
# Diversity = evaluator(generated_smiles)
|
86 |
|
87 |
evaluator = Evaluator(name = 'KL_Divergence')
|
88 |
KL_Divergence = evaluator(generated_smiles, train_smiles)
|
89 |
|
90 |
+
# evaluator = Evaluator(name = 'FCD_Distance')
|
91 |
+
# FCD_Distance = evaluator(generated_smiles, train_smiles)
|
92 |
|
93 |
+
# evaluator = Evaluator(name = 'Novelty')
|
94 |
+
# Novelty = evaluator(generated_smiles, train_smiles)
|
95 |
|
96 |
+
# evaluator = Evaluator(name = 'Validity')
|
97 |
+
# Validity = evaluator(generated_smiles)
|
98 |
|
99 |
|
100 |
Results.update({
|
101 |
+
# "PyTDC_Diversity": Diversity,
|
102 |
+
"KL_Divergence": KL_Divergence,
|
103 |
+
# "PyTDC_Validity": Validity,FCD_Distance": FCD_Distance,
|
104 |
+
# "PyTDC_Novelty": Novelty,
|
105 |
+
# "PyTDC_
|
106 |
})
|
107 |
|
108 |
|