Index

_

__init__() (crabnet.crabnet_.CrabNet method) (crabnet.kingcrab.Embedder method) (crabnet.kingcrab.Encoder method) (crabnet.kingcrab.FractionalEncoder method) (crabnet.kingcrab.ResidualNetwork method) (crabnet.kingcrab.SubCrab method) (crabnet.kingcrab.TransferNetwork method) (crabnet.utils.estimatorselectionhelper.EstimatorSelectionHelper method) (crabnet.utils.optim.SWA method) (crabnet.utils.utils.CONSTANTS method) (crabnet.utils.utils.DummyScaler method) (crabnet.utils.utils.EDM_CsvLoader method) (crabnet.utils.utils.EDMDataset method) (crabnet.utils.utils.Lamb method) (crabnet.utils.utils.Lookahead method) (crabnet.utils.utils.Scaler method)

A

act_pred() (in module crabnet.utils.figures)

add_param_group() (crabnet.utils.optim.SWA method)

B

BCEWithLogitsLoss() (in module crabnet.utils.utils)

bn_update() (crabnet.utils.optim.SWA static method)

C

CompositionError CONSTANTS (class in crabnet.utils.utils) count_gs_param_combinations() (in module crabnet.utils.utils) count_parameters() (in module crabnet.utils.utils) crabnet module CrabNet (class in crabnet.crabnet_) crabnet.crabnet_ module crabnet.data module crabnet.data.benchmark_data module crabnet.data.benchmark_data.aflow__ael_bulk_modulus_vrh module crabnet.data.benchmark_data.aflow__ael_debye_temperature module crabnet.data.benchmark_data.aflow__ael_shear_modulus_vrh module crabnet.data.benchmark_data.aflow__agl_thermal_conductivity_300K module crabnet.data.benchmark_data.aflow__agl_thermal_expansion_300K module crabnet.data.benchmark_data.aflow__Egap module crabnet.data.benchmark_data.aflow__energy_atom module crabnet.data.benchmark_data.CritExam__Ed module crabnet.data.benchmark_data.CritExam__Ef module crabnet.data.benchmark_data.mp_bulk_modulus module crabnet.data.benchmark_data.mp_e_hull module crabnet.data.benchmark_data.mp_elastic_anisotropy module crabnet.data.benchmark_data.mp_mu_b module crabnet.data.benchmark_data.mp_shear_modulus module

crabnet.data.benchmark_data.OQMD_Bandgap module crabnet.data.benchmark_data.OQMD_Energy_per_atom module crabnet.data.benchmark_data.OQMD_Formation_Enthalpy module crabnet.data.benchmark_data.OQMD_Volume_per_atom module crabnet.data.element_properties module crabnet.data.matbench module crabnet.data.materials_data module crabnet.data.materials_data.elasticity module crabnet.data.materials_data.example_materials_property module crabnet.kingcrab module crabnet.utils module crabnet.utils.composition module crabnet.utils.data module crabnet.utils.estimatorselectionhelper module crabnet.utils.figures module crabnet.utils.get_compute_device module crabnet.utils.get_core_count module crabnet.utils.modelselectionhelper module crabnet.utils.optim module crabnet.utils.utils module

D

default() (crabnet.utils.utils.NumpyEncoder method)

DummyScaler (class in crabnet.utils.utils)

E

EDM_CsvLoader (class in crabnet.utils.utils) EDMDataset (class in crabnet.utils.utils) element_prevalence() (in module crabnet.utils.figures)

Embedder (class in crabnet.kingcrab) Encoder (class in crabnet.kingcrab) EstimatorSelectionHelper (class in crabnet.utils.estimatorselectionhelper)

F

fit() (crabnet.crabnet_.CrabNet method) (crabnet.utils.estimatorselectionhelper.EstimatorSelectionHelper method) forward() (crabnet.kingcrab.Embedder method) (crabnet.kingcrab.Encoder method) (crabnet.kingcrab.FractionalEncoder method) (crabnet.kingcrab.ResidualNetwork method) (crabnet.kingcrab.SubCrab method) (crabnet.kingcrab.TransferNetwork method)

FractionalEncoder (class in crabnet.kingcrab)

G

generate_features() (in module crabnet.utils.composition) get_cbfv() (in module crabnet.utils.utils) get_compute_device() (in module crabnet.utils.get_compute_device) get_core_count() (in module crabnet.utils.get_core_count)

get_data() (in module crabnet.utils.data) get_data_loaders() (crabnet.utils.utils.EDM_CsvLoader method) get_edm() (in module crabnet.utils.utils) get_sym_dict() (in module crabnet.utils.composition) groupby_formula() (in module crabnet.utils.data)

L

Lamb (class in crabnet.utils.utils) load_data() (crabnet.crabnet_.CrabNet method) load_model() (crabnet.crabnet_.CrabNet method) load_network() (crabnet.crabnet_.CrabNet method) load_state_dict() (crabnet.utils.optim.SWA method) (crabnet.utils.utils.DummyScaler method) (crabnet.utils.utils.Lookahead method) (crabnet.utils.utils.Scaler method)

Lookahead (class in crabnet.utils.utils) loss_curve() (in module crabnet.utils.figures)

M

modelselectionhelper() (in module crabnet.utils.modelselectionhelper) module crabnet crabnet.crabnet_ crabnet.data crabnet.data.benchmark_data crabnet.data.benchmark_data.aflow__ael_bulk_modulus_vrh crabnet.data.benchmark_data.aflow__ael_debye_temperature crabnet.data.benchmark_data.aflow__ael_shear_modulus_vrh crabnet.data.benchmark_data.aflow__agl_thermal_conductivity_300K crabnet.data.benchmark_data.aflow__agl_thermal_expansion_300K crabnet.data.benchmark_data.aflow__Egap crabnet.data.benchmark_data.aflow__energy_atom crabnet.data.benchmark_data.CritExam__Ed crabnet.data.benchmark_data.CritExam__Ef crabnet.data.benchmark_data.mp_bulk_modulus crabnet.data.benchmark_data.mp_e_hull crabnet.data.benchmark_data.mp_elastic_anisotropy crabnet.data.benchmark_data.mp_mu_b crabnet.data.benchmark_data.mp_shear_modulus crabnet.data.benchmark_data.OQMD_Bandgap crabnet.data.benchmark_data.OQMD_Energy_per_atom crabnet.data.benchmark_data.OQMD_Formation_Enthalpy crabnet.data.benchmark_data.OQMD_Volume_per_atom crabnet.data.element_properties crabnet.data.matbench crabnet.data.materials_data crabnet.data.materials_data.elasticity crabnet.data.materials_data.example_materials_property crabnet.kingcrab crabnet.utils crabnet.utils.composition crabnet.utils.data crabnet.utils.estimatorselectionhelper crabnet.utils.figures crabnet.utils.get_compute_device crabnet.utils.get_core_count crabnet.utils.modelselectionhelper crabnet.utils.optim crabnet.utils.utils

N

NumpyEncoder (class in crabnet.utils.utils)

P

parse_formula() (in module crabnet.utils.composition)

plot_gridsearch() (crabnet.utils.estimatorselectionhelper.EstimatorSelectionHelper method) predict() (crabnet.crabnet_.CrabNet method)

R

residual() (in module crabnet.utils.figures) residual_hist() (in module crabnet.utils.figures)

ResidualNetwork (class in crabnet.kingcrab) RobustL1() (in module crabnet.utils.utils) RobustL2() (in module crabnet.utils.utils)

S

save_network() (crabnet.crabnet_.CrabNet method) scale() (crabnet.utils.utils.DummyScaler method) (crabnet.utils.utils.Scaler method) Scaler (class in crabnet.utils.utils) score_summary() (crabnet.utils.estimatorselectionhelper.EstimatorSelectionHelper method) state_dict() (crabnet.utils.optim.SWA method) (crabnet.utils.utils.DummyScaler method) (crabnet.utils.utils.Lookahead method) (crabnet.utils.utils.Scaler method)

step() (crabnet.utils.optim.SWA method) (crabnet.utils.utils.Lamb method) (crabnet.utils.utils.Lookahead method) SubCrab (class in crabnet.kingcrab) SWA (class in crabnet.utils.optim) swap_swa_sgd() (crabnet.utils.optim.SWA method) sync_lookahead() (crabnet.utils.utils.Lookahead method)

T

TransferNetwork (class in crabnet.kingcrab)

U

unscale() (crabnet.utils.utils.DummyScaler method) (crabnet.utils.utils.Scaler method)

update_slow() (crabnet.utils.utils.Lookahead method) update_swa() (crabnet.utils.optim.SWA method) update_swa_group() (crabnet.utils.optim.SWA method)