Our Models
CNN
general
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

Multitask
general
PyTorch
PyTorch
Classifier

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Multitask Fit Transform
general
PyTorch
PyTorch
Regressor

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Multitask IRV
general
Keras
Keras
Classifier

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Multitask
general
PyTorch
PyTorch
Regressor

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Progressive Multitask
general
Keras
Keras
Classifier

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Progressive Multitask
general
Keras
Keras
Regressor

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Robust Multitask
general
Keras
Keras
Classifier

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Robust Multitask
general
Keras
Keras
Regressor

Acceptable Featurizers

CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

Seq To Seq
general
PyTorch
PyTorch

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

WGAN
general
Keras
Keras
Adversarial

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

UNet
general
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

Sc Score Model
Molecule Logo
molecule
Keras
Keras
Classifier

Acceptable Featurizers

CircularFingerprint,                                                                                                                                                                                                                                                                                                             

Atomic Conv Model
Molecule Logo
molecule
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

ComplexNeighborListFragmentAtomicCoordinates                                                                                                                                                                                                                                                                                                             

Attentive FP Model
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

Chem Ception
Molecule Logo
molecule
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

SmilesToImage                                                                                                                                                                                                                                                                                                             

DAG Model
Molecule Logo
molecule
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

ConvMolFeaturizer                                                                                                                                                                                                                                                                                                             

GAT Model
Molecule Logo
molecule
DGL
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

GCN Model
Molecule Logo
molecule
DGL
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

Graph Conv Model
Molecule Logo
molecule
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

ConvMolFeaturizer                                                                                                                                                                                                                                                                                                             

MEGNet Model
Molecule Logo
molecule
PyTorch
PyTorch
PyTorch Geometric
Classifier
Regressor

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

MPNN Model
Molecule Logo
molecule
DGL
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

Pagtn Model
Molecule Logo
molecule
DGL
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

PagtnMolGraphFeaturizer, MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

Smiles2 Vec
Molecule Logo
molecule
Keras
Keras
Classifier
Regressor

Acceptable Featurizers

SmilesToSeq                                                                                                                                                                                                                                                                                                             

Text CNN Model
Molecule Logo
molecule
Keras
Keras
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

DTNN Model
Molecule Logo
molecule
PyTorch
PyTorch
Regressor

Acceptable Featurizers

CoulombMatrix                                                                                                                                                                                                                                                                                                             

MAT Model
Molecule Logo
molecule
PyTorch
PyTorch
Regressor

Acceptable Featurizers

MATFeaturizer                                                                                                                                                                                                                                                                                                             

Weave Model
Molecule Logo
molecule
Keras
Keras
Regressor

Acceptable Featurizers

WeaveFeaturizer                                                                                                                                                                                                                                                                                                             

DMPNN Model
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

DMPNNFeaturizer                                                                                                                                                                                                                                                                                                             

Info Graph
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

Info Graph Star
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

MolGraphConvFeaturizer                                                                                                                                                                                                                                                                                                             

GNNModular
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

SNAPFeaturizer                                                                                                                                                                                                                                                                                                             

Info Max3 DModular
Molecule Logo
molecule
PyTorch
PyTorch
Unsupervised

Acceptable Featurizers

RDKitConformerFeaturizer                                                                                                                                                                                                                                                                                                             

Chemberta
Molecule Logo
molecule
PyTorch
Classifier
Regressor

Acceptable Featurizers

, RobertaTokenizer                                                                                                                                                                                                                                                                                                             

Progressive Multitask Model
Molecule Logo
molecule
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

, CircularFingerprint, RDKitDescriptors, CoulombMatrixEig, RdkitGridFeaturizer, BindingPocketFeaturizer, ElementPropertyFingerprint                                                                                                                                                                                                                                                                                                             

CGCNN Model
Material Logo
material
DGL
PyTorch
PyTorch
Classifier
Regressor

Acceptable Featurizers

CGCNNFEaturizer                                                                                                                                                                                                                                                                                                             

MEGNet Model
Material Logo
material
PyTorch
PyTorch
PyTorch Geometric
Classifier
Regressor

Acceptable Featurizers

N/A                                                                                                                                                                                                                                                                                                             

LCNN Model
Material Logo
material
PyTorch
PyTorch
Regressor

Acceptable Featurizers

LCNNFeaturizer