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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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phono3py/api_phono3py.py
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@ -2168,7 +2168,11 @@ class Phono3py:
with open(filename, "w") as w: with open(filename, "w") as w:
w.write(str(ph3py_yaml)) 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. """Develop MLP of pypolymlp.
Parameters Parameters
@ -2176,6 +2180,10 @@ class Phono3py:
params : PypolymlpParams or dict, optional params : PypolymlpParams or dict, optional
Parameters for developing MLP. Default is None. When dict is given, Parameters for developing MLP. Default is None. When dict is given,
PypolymlpParams instance is created from the dict. 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: if self._mlp_dataset is None:
@ -2189,7 +2197,7 @@ class Phono3py:
disps = self._mlp_dataset["displacements"] disps = self._mlp_dataset["displacements"]
forces = self._mlp_dataset["forces"] forces = self._mlp_dataset["forces"]
energies = self._mlp_dataset["supercell_energies"] energies = self._mlp_dataset["supercell_energies"]
n = int(len(disps) * 0.9) n = int(len(disps) * (1 - test_size))
train_data = PypolymlpData( train_data = PypolymlpData(
displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n] displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n]
) )
@ -2230,7 +2238,9 @@ class Phono3py:
self.forces = forces self.forces = forces
def develop_phonon_mlp( 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. """Develop MLP of pypolymlp for fc2.
@ -2239,6 +2249,10 @@ class Phono3py:
params : PypolymlpParams or dict, optional params : PypolymlpParams or dict, optional
Parameters for developing MLP. Default is None. When dict is given, Parameters for developing MLP. Default is None. When dict is given,
PypolymlpParams instance is created from the dict. 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: if self._phonon_mlp_dataset is None:
@ -2252,7 +2266,7 @@ class Phono3py:
disps = self._phonon_mlp_dataset["displacements"] disps = self._phonon_mlp_dataset["displacements"]
forces = self._phonon_mlp_dataset["forces"] forces = self._phonon_mlp_dataset["forces"]
energies = self._phonon_mlp_dataset["supercell_energies"] energies = self._phonon_mlp_dataset["supercell_energies"]
n = int(len(disps) * 0.9) n = int(len(disps) * (1 - test_size))
train_data = PypolymlpData( train_data = PypolymlpData(
displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n] displacements=disps[:n], forces=forces[:n], supercell_energies=energies[:n]
) )