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Merge branch 'feature/fix-rdkit' into 'main'

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fix rdkit version

See merge request lilinyang/internbootcamp!18
This commit is contained in:
李培基 2025-06-18 08:21:16 +00:00
commit 955bcbc2f1
2 changed files with 11 additions and 10 deletions
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19
internbootcamp/bootcamp/symbolic_regression/symbolic_regression.py
View file

@ -138,9 +138,9 @@ Based on the above data, please infer the possible formula. Ensure that your inf
x, y_true = data[:, :var_num], data[:, -1]
except Exception as e:
# import traceback
print("Exception while parsing symbolic formulas:", e)
print("Infer formula:", infer_formula)
print("Ground truth formula:", gt_formula)
# print("Exception while parsing symbolic formulas:", e)
# print("Infer formula:", infer_formula)
# print("Ground truth formula:", gt_formula)
# traceback.print_exc()
return 0.0
if func_pred is not None:
@ -157,7 +157,7 @@ Based on the above data, please infer the possible formula. Ensure that your inf
metrics['R2'] = r2_score(y_true, y_pred)
metrics['NMSE'] = np.mean((y_true - y_pred) ** 2) / np.var(y_true)
except Exception as e:
print(f"Exception: {e}")
# print(f"Exception: {e}")
try:
x0_vals, x1_vals = generate_samples()
gt_vals = func_gt(x0_vals, x1_vals)
@ -174,7 +174,8 @@ Based on the above data, please infer the possible formula. Ensure that your inf
metrics['R2'] = 1 - np.sum((gt_valid - pred_valid) ** 2) / np.var(gt_valid)
metrics['NMSE'] = np.mean((gt_valid - pred_valid) ** 2) / np.var(gt_valid)
except Exception as e:
print(e)
# print(e)
pass
# 判断方程等价性
metrics['SymbolicMatch'] = is_symbolically_equivalent(infer_formula, gt_formula, var_num)
@ -215,7 +216,7 @@ def _send_request(messages, mllm='gpt-4o'):
content = response.json()['choices'][0]['message']['content']
break
except Exception as e:
print(f"Error: {e}, {response.json()}")
# print(f"Error: {e}, {response.json()}")
pass
return content
@ -299,7 +300,7 @@ def parse_formula(formula_str: str):
expr_str = formula_str.strip()
if not expr_str:
print(f"[Parse Error] 公式字符串为空或剥离后为空: '{formula_str}'")
# print(f"[Parse Error] 公式字符串为空或剥离后为空: '{formula_str}'")
return None
local_dict = {"sin": sp.sin, "cos": sp.cos, "exp": sp.exp, "sqrt": sp.sqrt, "log": sp.log,
@ -316,12 +317,12 @@ def parse_formula(formula_str: str):
func = sp.lambdify(symbols, expr, modules=numpy_modules)
return func, variable_names
except (SyntaxError, TypeError, AttributeError, sp.SympifyError) as e:
print(f'[Parse Error] 无法解析公式 "{formula_str}": {e}')
# print(f'[Parse Error] 无法解析公式 "{formula_str}": {e}')
# import traceback
# traceback.print_exc()
return None
except Exception as e:
print(f'[Parse Error] 解析公式 "{formula_str}" 时发生意外错误: {e}')
# print(f'[Parse Error] 解析公式 "{formula_str}" 时发生意外错误: {e}')
return None

2
setup.py
View file

@ -20,7 +20,7 @@ setuptools.setup(
"langdetect",
"pympler",
"shortuuid",
"rdkit"
"rdkit==2024.3.2"
],
package_data={