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divide by 2 was incorrect, fixed normalization by num possible #18

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Jul 29, 2022
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divide by 2 was incorrect, fixed normalization by num possible #18

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1cca1f8
divide by 2 was incorrect, fixed normalization by num possible
sgbaird Jul 29, 2022
48467dc
Update test_matbench_genmetrics.py
sgbaird Jul 29, 2022
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5 changes: 3 additions & 2 deletions src/matbench_genmetrics/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -128,15 +128,16 @@ def duplicity_counts(self):
if self.num_test != self.num_gen:
raise ValueError("Test and gen sets should be identical.")
# TODO: assert that test and gen sets are identical
return np.clip(self.match_counts - 1, 0, None) / 2
return np.clip(self.match_counts - 1, 0, None)

@property
def duplicity_count(self):
return np.sum(self.duplicity_counts)

@property
def duplicity_rate(self):
return self.duplicity_count / self.num_test
num_possible = self.num_test**2 - self.num_test
return self.duplicity_count / num_possible


class GenMetrics(object):
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3 changes: 2 additions & 1 deletion tests/test_matbench_genmetrics.py
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Expand Up @@ -123,6 +123,7 @@ def test_mpts_metrics():

mptm.evaluate_and_record(fold, gen_structures)

# TODO: check that all metrics are between 0 and 1
print(mptm.recorded_metrics)


Expand All @@ -134,7 +135,7 @@ def test_non_verbose():
np.random.seed(10)
dg = DummyGenerator()
dg.fit(train_val_inputs)
gen_structures = dg.gen(n=2)
gen_structures = dg.gen(n=3)

mptm.evaluate_and_record(fold, gen_structures)

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