ai2_kit.domain.selector module#

class ai2_kit.domain.selector.CllModelDevSelectorContext(path_prefix: str, resource_manager: ai2_kit.core.resource_manager.ResourceManager)[source]#

Bases: BaseCllContext

class ai2_kit.domain.selector.CllModelDeviSelectorInput(config: ai2_kit.domain.selector.CllModelDeviSelectorInputConfig, model_devi_data: List[ai2_kit.core.artifact.Artifact], model_devi_file: str, type_map: List[str])[source]#

Bases: object

config: CllModelDeviSelectorInputConfig#
model_devi_data: List[Artifact]#
model_devi_file: str#
set_model_devi_dataset(data: List[Artifact])[source]#
type_map: List[str]#
pydantic model ai2_kit.domain.selector.CllModelDeviSelectorInputConfig[source]#

Bases: BaseModel

Show JSON schema
{
   "title": "CllModelDeviSelectorInputConfig",
   "type": "object",
   "properties": {
      "f_trust_lo": {
         "default": 0.0,
         "title": "F Trust Lo",
         "type": "number"
      },
      "f_trust_hi": {
         "default": 65535.0,
         "title": "F Trust Hi",
         "type": "number"
      },
      "new_explore_system_q": {
         "default": 0.25,
         "title": "New Explore System Q",
         "type": "number"
      },
      "asap_options": {
         "anyOf": [
            {
               "$ref": "#/$defs/AsapOptions"
            },
            {
               "type": "null"
            }
         ],
         "default": null
      },
      "screening_fn": {
         "anyOf": [
            {
               "type": "string"
            },
            {
               "type": "null"
            }
         ],
         "default": null,
         "title": "Screening Fn"
      },
      "max_decent_per_traj": {
         "default": -1,
         "title": "Max Decent Per Traj",
         "type": "integer"
      },
      "workers": {
         "default": 4,
         "title": "Workers",
         "type": "integer"
      }
   },
   "$defs": {
      "AsapOptions": {
         "additionalProperties": false,
         "properties": {
            "disable": {
               "default": false,
               "title": "Disable",
               "type": "boolean"
            },
            "limit_per_cluster": {
               "default": 1,
               "title": "Limit Per Cluster",
               "type": "integer"
            },
            "sort_by_ssw_energy": {
               "default": false,
               "title": "Sort By Ssw Energy",
               "type": "boolean"
            },
            "descriptor": {
               "default": {
                  "soap": {
                     "crossover": false,
                     "element_wise": false,
                     "l_max": 6,
                     "n_max": 6,
                     "preset": "minimal",
                     "r_cut": 3.5,
                     "rbf": "gto",
                     "reducer_type": "average",
                     "sigma": 0.5,
                     "zeta": 1
                  }
               },
               "title": "Descriptor",
               "type": "object"
            },
            "dim_reducer": {
               "default": {
                  "pca": {
                     "parameter": {
                        "n_components": 3,
                        "scalecenter": true
                     },
                     "type": "PCA"
                  }
               },
               "title": "Dim Reducer",
               "type": "object"
            },
            "cluster": {
               "default": {
                  "dbscan": {}
               },
               "title": "Cluster",
               "type": "object"
            }
         },
         "title": "AsapOptions",
         "type": "object"
      }
   },
   "additionalProperties": false
}

Config:

  • extra: str = forbid

Fields:
field asap_options: AsapOptions | None = None#

options for ASAP to further select candidates

field f_trust_hi: float = 65535.0#

the upper bound of model_devi score to select the structure for labeling

field f_trust_lo: float = 0.0#

the lower bound of model_devi score to select the structure for labeling

field max_decent_per_traj: int = -1#

limit the max number of decent structures per trajectory, -1 means unlimited

field new_explore_system_q: float = 0.25#

the quantile of model_devi score to select the structure for next round of exploration

field screening_fn: str | None = None#

the function to screen the candidates, e.g “lambda x: x[‘ssw_energy’] < -1000”

field workers: int = 4#

number of workers to run the analysis

pydantic model AsapOptions[source]#

Bases: BaseModel

Show JSON schema
{
   "title": "AsapOptions",
   "type": "object",
   "properties": {
      "disable": {
         "default": false,
         "title": "Disable",
         "type": "boolean"
      },
      "limit_per_cluster": {
         "default": 1,
         "title": "Limit Per Cluster",
         "type": "integer"
      },
      "sort_by_ssw_energy": {
         "default": false,
         "title": "Sort By Ssw Energy",
         "type": "boolean"
      },
      "descriptor": {
         "default": {
            "soap": {
               "crossover": false,
               "element_wise": false,
               "l_max": 6,
               "n_max": 6,
               "preset": "minimal",
               "r_cut": 3.5,
               "rbf": "gto",
               "reducer_type": "average",
               "sigma": 0.5,
               "zeta": 1
            }
         },
         "title": "Descriptor",
         "type": "object"
      },
      "dim_reducer": {
         "default": {
            "pca": {
               "parameter": {
                  "n_components": 3,
                  "scalecenter": true
               },
               "type": "PCA"
            }
         },
         "title": "Dim Reducer",
         "type": "object"
      },
      "cluster": {
         "default": {
            "dbscan": {}
         },
         "title": "Cluster",
         "type": "object"
      }
   },
   "additionalProperties": false
}

Config:

  • extra: str = forbid

Fields:

  • cluster (dict)

  • descriptor (dict)

  • dim_reducer (dict)

  • disable (bool)

  • limit_per_cluster (int)

  • sort_by_ssw_energy (bool)

field cluster: dict = {'dbscan': {}}#
field descriptor: dict = {'soap': {'crossover': False, 'element_wise': False, 'l_max': 6, 'n_max': 6, 'preset': 'minimal', 'r_cut': 3.5, 'rbf': 'gto', 'reducer_type': 'average', 'sigma': 0.5, 'zeta': 1}}#
field dim_reducer: dict = {'pca': {'parameter': {'n_components': 3, 'scalecenter': True}, 'type': 'PCA'}}#
field disable: bool = False#
field limit_per_cluster: int = 1#

limit the number of structures to be selected from the same cluster

field sort_by_ssw_energy: bool = False#

sorted the structures by ssw_energy in each cluster

class ai2_kit.domain.selector.CllModelDeviSelectorOutput(candidates: List[ai2_kit.core.artifact.Artifact], passing_rate: float, new_explore_systems: List[ai2_kit.core.artifact.Artifact])[source]#

Bases: ICllSelectorOutput

candidates: List[Artifact]#
get_model_devi_dataset()[source]#
get_new_explore_systems() → List[Artifact][source]#
get_passing_rate() → float[source]#
new_explore_systems: List[Artifact]#
passing_rate: float#
ai2_kit.domain.selector.bulk_select_distinct_structures(candidates: List[ArtifactDict], descriptor_opt: dict, dim_reducer_opt: dict, cluster_opt: dict, type_map: List[str], work_dir: str, limit_per_cluster: int = -1, sort_by_energy: bool = False, workers: int = 4) → List[ArtifactDict][source]#
ai2_kit.domain.selector.bulk_select_structures_by_model_devi(model_devi_outputs: List[ArtifactDict], model_devi_file: str, f_trust_lo: float, f_trust_hi: float, new_explore_system_q: float, type_map: List[str], work_dir: str, max_decent_per_traj: int, screening_fn: str | None, workers: int = 4) → List[Tuple[Dict[str, ArtifactDict], dict]][source]#
async ai2_kit.domain.selector.cll_model_devi_selector(input: CllModelDeviSelectorInput, ctx: CllModelDevSelectorContext)[source]#
ai2_kit.domain.selector.select_distinct_structures(candidates: List[ArtifactDict], attrs: dict, descriptor_opt: dict, dim_reducer_opt: dict, cluster_opt: dict, type_map: List[str], work_dir: str, limit_per_cluster: int = -1, sort_by_energy: bool = False)[source]#
ai2_kit.domain.selector.select_structures_by_model_devi(model_devi_output: ArtifactDict, model_devi_file: str, f_trust_lo: float, f_trust_hi: float, type_map: List[str], work_dir: str, new_explore_system_q: float, max_decent_per_traj: int, screening_fn: str | None) → Tuple[Dict[str, ArtifactDict], dict][source]#

analysis the model_devi output of explore stage and select candidates

Parameters:

next_explore_system_q – the quantile of model_devi score to select the structure for next round of exploration

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