Table of Contents

This is a complete list of all the methods that are available through ChemML Wrapper interface.

Table’s columns describe:

• task and subtask: for an easier classification of methods

• host: the main library/dependency required for running a method

• function: the method name that determines a block/node of computation graph

• input and output tokens: available tokens in each block that collect specific information and send/receive it to/from other blocks

Table of contents

task	subtask	host	function	input tokens	output tokens
Represent	distance matrix	chemml	DistanceMatrix	df, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	APEAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	APRDFAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ChargeDependentAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ChemicalOrderingAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	CoordinationNumberAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	CoulombMatrixAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	EffectiveCoordinationNumberAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ElementFractionAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ElementPairPropertyAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ElementalPropertyAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	GCLPAttributeGenerator	entries, energies, phases, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	IonicCompoundProximityAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	IonicityAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	LatticeSimilarityAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	LocalPropertyDifferenceAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	LocalPropertyVarianceAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	MeredigAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	PRDFAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	PackingEfficiencyAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	StoichiometricAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	StructuralHeterogeneityAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	ValenceShellAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic descriptors	chemml	YangOmegaAttributeGenerator	entries, __dict__, __weakref__	df, __dict__, __weakref__
Represent	inorganic input	chemml	CompositionEntry	__dict__, __weakref__	entries, __dict__, __weakref__
Represent	inorganic input	chemml	CrystalStructureEntry	__dict__, __weakref__	entries, __dict__, __weakref__
Represent	molecular descriptors	chemml	BagofBonds	molecules, __dict__, __weakref__	df, __dict__, __weakref__
Represent	molecular descriptors	chemml	CoulombMatrix	molecules, __dict__, __weakref__	df, __dict__, __weakref__
Represent	molecular descriptors	chemml	Dragon	molfile, __dict__, __weakref__	df, __dict__, __weakref__
Represent	molecular descriptors	chemml	RDKitFingerprint	molfile, __dict__, __weakref__	df, removed_rows, __dict__, __weakref__
Prepare	data cleaning	chemml	ConstantColumns	df, api, __dict__, __weakref__	df, removed_columns_, api, __dict__, __weakref__
Prepare	data cleaning	chemml	MissingValues	api, df, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	data cleaning	chemml	Outliers	df, api, __dict__, __weakref__	df, removed_columns_, api, __dict__, __weakref__
Prepare	data manipulation	chemml	Split	df, __dict__, __weakref__	df1, df2, __dict__, __weakref__
Prepare	data manipulation	pandas	concat	df1, df2, df3, __dict__, __weakref__	df, __dict__, __weakref__
Prepare	data cleaning	sklearn	Imputer	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	feature representation	sklearn	Binarizer	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	feature representation	sklearn	OneHotEncoder	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	feature representation	sklearn	PolynomialFeatures	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	feature transformation	sklearn	KernelPCA	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	feature transformation	sklearn	PCA	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	scaling	sklearn	MaxAbsScaler	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	scaling	sklearn	MinMaxScaler	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	scaling	sklearn	Normalizer	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	scaling	sklearn	RobustScaler	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	scaling	sklearn	StandardScaler	df, api, __dict__, __weakref__	df, api, __dict__, __weakref__
Prepare	split	sklearn	KFold	dfx, __dict__, __weakref__	api, fold_gen, __dict__, __weakref__
Prepare	split	sklearn	LeaveOneOut	dfx, __dict__, __weakref__	api, fold_gen, __dict__, __weakref__
Prepare	split	sklearn	ShuffleSplit	dfx, __dict__, __weakref__	fold_gen, api, __dict__, __weakref__
Prepare	split	sklearn	StratifiedShuffleSplit	dfx, __dict__, __weakref__	fold_gen, api, __dict__, __weakref__
Prepare	split	sklearn	train_test_split	dfy, dfx, __dict__, __weakref__	dfx_test, dfy_train, dfy_test, dfx_train, __dict__, __weakref__
Model	regression	chemml	MLP	dfx, dfy, api, __dict__, __weakref__	dfy_predict, api, __dict__, __weakref__
Model	regression	chemml	MLP_sklearn	dfx, dfy, api, __dict__, __weakref__	dfy_predict, api, __dict__, __weakref__
Model	regression	sklearn	ARDRegression	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	BayesianRidge	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	ElasticNet	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	KernelRidge	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	Lars	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	Lasso	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	LassoLars	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	LinearRegression	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	LinearSVR	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	LogisticRegression	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	MLPRegressor	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	MultiTaskElasticNet	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	MultiTaskLasso	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	NuSVR	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	Ridge	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	SGDRegressor	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Model	regression	sklearn	SVR	api, dfy, dfx, __dict__, __weakref__	api, dfy_predict, __dict__, __weakref__
Visualize	artist	chemml	decorator	fig, __dict__, __weakref__	fig, __dict__, __weakref__
Visualize	plot	chemml	hist	dfx, __dict__, __weakref__	fig, __dict__, __weakref__
Visualize	plot	chemml	scatter2D	dfx, dfy, __dict__, __weakref__	fig, __dict__, __weakref__
Visualize	plot	pandas	plot	df, __dict__, __weakref__	fig, __dict__, __weakref__