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Add test-size option to develop_mlp

This commit is contained in:
Atsushi Togo 2024-07-02 12:15:48 +09:00
parent 6ae8b6641b
commit 16ac825632
1 changed files with 18 additions and 4 deletions
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22
phono3py/api_phono3py.py
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@ -2168,7 +2168,11 @@ class Phono3py:
with open(filename, "w") as w:
w.write(str(ph3py_yaml))
def develop_mlp(self, params: Optional[Union[PypolymlpParams, dict, str]] = None):
def develop_mlp(
self,
params: Optional[Union[PypolymlpParams, dict, str]] = None,
test_size: float = 0.1,
):
"""Develop MLP of pypolymlp.
Parameters
@ -2176,6 +2180,10 @@ class Phono3py:
params : PypolymlpParams or dict, optional
Parameters for developing MLP. Default is None. When dict is given,
PypolymlpParams instance is created from the dict.
test_size : float, optional
Training and test data are splitted by this ratio. test_size=0.1
means the first 90% of the data is used for training and the rest
is used for test. Default is 0.1.
"""
if self._mlp_dataset is None:
@ -2189,7 +2197,7 @@ class Phono3py:
disps = self._mlp_dataset["displacements"]
forces = self._mlp_dataset["forces"]
energies = self._mlp_dataset["supercell_energies"]
n = int(len(disps) * 0.9)
n = int(len(disps) * (1 - test_size))
train_data = PypolymlpData(
displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n]
)
@ -2230,7 +2238,9 @@ class Phono3py:
self.forces = forces
def develop_phonon_mlp(
self, params: Optional[Union[PypolymlpParams, dict, str]] = None
self,
params: Optional[Union[PypolymlpParams, dict, str]] = None,
test_size: float = 0.1,
):
"""Develop MLP of pypolymlp for fc2.
@ -2239,6 +2249,10 @@ class Phono3py:
params : PypolymlpParams or dict, optional
Parameters for developing MLP. Default is None. When dict is given,
PypolymlpParams instance is created from the dict.
test_size : float, optional
Training and test data are splitted by this ratio. test_size=0.1
means the first 90% of the data is used for training and the rest
is used for test. Default is 0.1.
"""
if self._phonon_mlp_dataset is None:
@ -2252,7 +2266,7 @@ class Phono3py:
disps = self._phonon_mlp_dataset["displacements"]
forces = self._phonon_mlp_dataset["forces"]
energies = self._phonon_mlp_dataset["supercell_energies"]
n = int(len(disps) * 0.9)
n = int(len(disps) * (1 - test_size))
train_data = PypolymlpData(
displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n]
)