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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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14
internbootcamp/bootcamp/ChemStructure2Property/SMILES2MRBootCamp.py
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@ -8,8 +8,6 @@ from .SMILES2logPBootCamp import SMILES2logPBootCamp
class SMILES2MRBootCamp(SMILES2logPBootCamp):
def prompt_func(self, SMILES) -> str:
instruction = f"Given the SMILES, determine the Molar Refractivity (MR) value of the material. The SMILES is: {SMILES}"
@ -26,9 +24,9 @@ class SMILES2MRBootCamp(SMILES2logPBootCamp):
"""
mol = Chem.MolFromSmiles(SMILES)
true_MR = Crippen.MolMR(mol)
print(f"Comparing pred: {solution}, ground_truth: {true_MR}")
return abs(true_MR - float(solution)) <= 0.01 # maybe mse or mae better?
solution_float = float(solution)
if true_MR == 0:
return abs(solution_float) <= 0.01 # Just check if solution is close to 0
else:
return abs(true_MR - solution_float)/abs(true_MR) <= 0.01