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switch to normalized error verify

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This commit is contained in:
Jucheng Hu 2025-06-16 15:15:01 +08:00
parent 4a53b3dba0
commit f0255839e2
4 changed files with 28 additions and 30 deletions
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17
internbootcamp/bootcamp/ChemStructure2Property/InChI2logPBootCamp.py
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@ -6,11 +6,11 @@ from rdkit.Chem import Crippen
class InChI2logPbootcamp(Basebootcamp):
def __init__(self, num_numbers=4, max_atoms=15, min_atoms=3, elements=None, seed=None):
def __init__(self, max_atoms=15, min_atoms=3, elements=None, seed=None):
# super.__init__()
self.num_numbers = num_numbers
self.InChIGenerator = InChIGenerator(max_atoms=max_atoms, min_atoms=min_atoms, elements=elements, seed=seed)
self.tolerance_factor = tolerance_factor # 1 for 1% error consider true, 0.1 for 0.1% error true, 10 for 10% error
def case_generator(self) -> str:
"""
生成一组数字和目标值。
@ -48,9 +48,10 @@ class InChI2logPbootcamp(Basebootcamp):
"""
mol = Chem.MolFromInchi(InChI)
true_logp = Crippen.MolLogP(mol)
print(f"Comparing pred: {solution}, ground_truth: {true_logp}")
return abs(true_logp - float(solution)) <= 0.01 # maybe mse or mae better?
solution_float = float(solution)
# Handle case where true_logp is 0
if true_logp == 0:
return abs(solution_float) <= 0.01 # Just check if solution is close to 0
else:
return abs(true_logp - solution_float)/abs(true_logp) <= 0.01