Index

_

__init__() (malt.agents.agent.Agent method) (malt.agents.assayer.Assayer method) (malt.agents.assayer.DatasetAssayer method) (malt.agents.assayer.DockingAssayer method) (malt.agents.merchant.DatasetMerchant method) (malt.agents.merchant.Merchant method) (malt.agents.player.ModelBasedPlayer method) (malt.agents.player.Player method) (malt.agents.player.SequentialModelBasedPlayer method) (malt.data.dataset.Dataset method) (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.HeteroschedasticGaussianLikelihood method) (malt.models.regressor.HomoschedasticGaussianLikelihood method) (malt.models.regressor.NeuralNetworkLikelihood method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

A

add_module() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) Agent (class in malt.agents.agent) append() (malt.data.dataset.Dataset method) apply() (malt.data.dataset.Dataset method) (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

assay() (malt.agents.assayer.Assayer method) (malt.agents.assayer.DatasetAssayer method), [1] (malt.agents.assayer.DockingAssayer method) Assayer (class in malt.agents.assayer)

B

bfloat16() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

buffers() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

C

children() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) clone() (malt.data.dataset.Dataset method) ConcatenationAttentionHeads (class in malt.models.zoo.gat) condition() (malt.models.supervised_model.SupervisedModel method) cpu() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

cuda() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

D

Dataset (class in malt.data.dataset) DatasetAssayer (class in malt.agents.assayer) DatasetMerchant (class in malt.agents.merchant) DGLRepresentation (class in malt.models.representation) DockingAssayer (class in malt.agents.assayer) double() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

E

erase_annotation() (malt.data.dataset.Dataset method) esol() (in module malt.data.collections) eval() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

ExactGaussianProcessRegressor (class in malt.models.regressor) expectation() (in module malt.utility_functions) expected_improvement() (in module malt.utility_functions) extra_repr() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

F

featurize() (malt.data.dataset.Dataset method) featurize_all() (malt.data.dataset.Dataset method) float() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

forward() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method), [1] (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) freesolv() (in module malt.data.collections) from_pandas() (in module malt.data.dataset)

G

get_buffer() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) get_default_trainer() (in module malt.trainer) get_extra_state() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

get_parameter() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) get_submodule() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

H

half() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

HeteroschedasticGaussianLikelihood (class in malt.models.regressor) HomoschedasticGaussianLikelihood (class in malt.models.regressor)

I

ipu() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

L

linear_alkanes() (in module malt.data.collections) lipophilicity() (in module malt.data.collections) load_state_dict() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

lookup (malt.data.dataset.Dataset property) loss() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.supervised_model.SupervisedModel method), [1]

M

malt.agents module malt.agents.agent module malt.agents.assayer module malt.agents.merchant module malt.agents.player module malt.data module malt.data.collections module malt.data.dataset module malt.models module malt.models.regressor module malt.models.representation module malt.models.supervised_model module malt.models.zoo module malt.models.zoo.gat module malt.trainer module

malt.utility_functions module merchandize() (malt.agents.merchant.DatasetMerchant method) Merchant (class in malt.agents.merchant) ModelBasedPlayer (class in malt.agents.player) module malt.agents malt.agents.agent malt.agents.assayer malt.agents.merchant malt.agents.player malt.data malt.data.collections malt.data.dataset malt.models malt.models.regressor malt.models.representation malt.models.supervised_model malt.models.zoo malt.models.zoo.gat malt.trainer malt.utility_functions modules() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

N

named_buffers() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) named_children() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) named_modules() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

named_parameters() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) NeuralNetworkLikelihood (class in malt.models.regressor) NeuralNetworkRegressor (class in malt.models.regressor)

P

parameters() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

Player (class in malt.agents.player) probability_of_improvement() (in module malt.utility_functions)

R

random() (in module malt.utility_functions) register_backward_hook() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_buffer() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_forward_hook() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_forward_pre_hook() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_full_backward_hook() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

register_load_state_dict_post_hook() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_module() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) register_parameter() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) Regressor (class in malt.models.regressor) Representation (class in malt.models.representation) requires_grad_() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

S

SequentialModelBasedPlayer (class in malt.agents.player) set_extra_state() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) share_memory() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

shuffle() (malt.data.dataset.Dataset method) smiles (malt.data.dataset.Dataset property) split() (malt.data.dataset.Dataset method) state_dict() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) SupervisedModel (class in malt.models.supervised_model)

T

to() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) to_empty() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

train() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method) type() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

U

uncertainty() (in module malt.utility_functions)

upper_confidence_boundary() (in module malt.utility_functions)

V

view() (malt.data.dataset.Dataset method), [1]

X

xpu() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)

Z

zero_grad() (malt.models.regressor.ExactGaussianProcessRegressor method) (malt.models.regressor.NeuralNetworkRegressor method) (malt.models.regressor.Regressor method) (malt.models.representation.DGLRepresentation method) (malt.models.representation.Representation method) (malt.models.supervised_model.SupervisedModel method) (malt.models.zoo.gat.ConcatenationAttentionHeads method)