Our Layers
Interatomic L2 Distances
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Conv
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Pool
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Gather
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Mol GANConvolution Layer
Keras
keras

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANAggregation Layer
Keras
keras

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANMulti Convolution Layer
Keras
keras

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANEncoder Layer
Keras
keras

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

LSTMStep
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Attn LSTMEmbedding
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Iter Ref LSTMEmbedding
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Switched Dropout
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Weighted Linear Combo
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Combine Mean St
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Stack
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Vina Free Energy
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Neighbor List
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Atomic Convolution
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Alpha Share Layer
Keras
keras

Acceptable Models

, Sluice, Network                                                                                                                                                                                                                                                                                                             

Sluice Loss
Keras
keras

Acceptable Models

, Sluice, Network                                                                                                                                                                                                                                                                                                             

Beta Share
Keras
keras

Acceptable Models

, Sluice, Network                                                                                                                                                                                                                                                                                                             

ANIFeat
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Embed Pool Layer
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Highway
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Weave Layer
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Weave Gather
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

DTNNEmbedding
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

DTNNStep
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

DTNNGather
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

DAG Layer
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

DAGGather
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Message Passing
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Edge Network
Keras
keras

Acceptable Models

, MessagePassing                                                                                                                                                                                                                                                                                                             

Gated Recurrent Unit
Keras
keras

Acceptable Models

, MessagePassing                                                                                                                                                                                                                                                                                                             

Set Gather
Keras
keras

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Multilayer Perceptron
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Scale Norm
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

MATEncoder Layer
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

Multi Headed MATAttention
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

Sublayer Connection
PyTorch
torch

Acceptable Models

, Transformer                                                                                                                                                                                                                                                                                                             

MATEmbedding
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

MATGenerator
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

Affine
PyTorch
torch

Acceptable Models

, Normalizing, Flow                                                                                                                                                                                                                                                                                                             

Real NVP Layer
PyTorch
torch

Acceptable Models

, Normalizing, Flow                                                                                                                                                                                                                                                                                                             

DMPNNEncoder Layer
PyTorch
torch

Acceptable Models

, Normalizing, Flow                                                                                                                                                                                                                                                                                                             

Positionwise Feed Forward
PyTorch
torch

Acceptable Models

, Molecular, Attention, Transformer                                                                                                                                                                                                                                                                                                             

Graph Pool
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Grover MPNEncoder
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Attention Head
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover MTBlock
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Trans Encoder
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Embedding
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Atom Vocab Predictor
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Bond Vocab Predictor
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Grover Functional Group Predictor
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

Scaled Dot Product Attention
PyTorch
torch

Acceptable Models

, Transformer                                                                                                                                                                                                                                                                                                             

Self Attention
PyTorch
torch

Acceptable Models

, Transformer                                                                                                                                                                                                                                                                                                             

Grover Readout
PyTorch
torch

Acceptable Models

, Grover                                                                                                                                                                                                                                                                                                             

DFTXC
PyTorch
torch

Acceptable Models

, XCModel-DFT                                                                                                                                                                                                                                                                                                             

NNLDA
PyTorch
torch

Acceptable Models

, XCModel-DFT                                                                                                                                                                                                                                                                                                             

Hybrid XC
PyTorch
torch

Acceptable Models

, XCModel-DFT                                                                                                                                                                                                                                                                                                             

XCNNSCF
PyTorch
torch

Acceptable Models

, XCModel-DFT                                                                                                                                                                                                                                                                                                             

Atom Encoder
PyTorch
torch

Acceptable Models

, 3D, InfoMax                                                                                                                                                                                                                                                                                                             

Bond Encoder
PyTorch
torch

Acceptable Models

, 3D, InfoMax                                                                                                                                                                                                                                                                                                             

Net3 D Layer
PyTorch
torch

Acceptable Models

, 3D, InfoMax                                                                                                                                                                                                                                                                                                             

Net3 D
PyTorch
torch

Acceptable Models

, 3D, InfoMax                                                                                                                                                                                                                                                                                                             

PNA Layer
PyTorch
torch

Acceptable Models

, Principal, Neighbourhood, Aggregation                                                                                                                                                                                                                                                                                                             

PNAGNN
PyTorch
torch

Acceptable Models

, Principal, Neighbourhood, Aggregation                                                                                                                                                                                                                                                                                                             

Edge Network
PyTorch
torch

Acceptable Models

, Message, Passing, Neural, Network                                                                                                                                                                                                                                                                                                             

Weave Layer
PyTorch
torch

Acceptable Models

, WeaveModel                                                                                                                                                                                                                                                                                                             

Weave Gather
PyTorch
torch

Acceptable Models

, WeaveModel                                                                                                                                                                                                                                                                                                             

Gradient Penalty
PyTorch
torch

Acceptable Models

, WGANModel                                                                                                                                                                                                                                                                                                             

Mol GANConvolution Layer
PyTorch
torch

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANAggregation Layer
PyTorch
torch

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANMulti Convolution Layer
PyTorch
torch

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

Mol GANEncoder Layer
PyTorch
torch

Acceptable Models

, MolGan                                                                                                                                                                                                                                                                                                             

DTNNEmbedding
PyTorch
torch

Acceptable Models

, DTNNModel                                                                                                                                                                                                                                                                                                             

DTNNStep
PyTorch
torch

Acceptable Models

, DTNNModel                                                                                                                                                                                                                                                                                                             

DTNNGather
PyTorch
torch

Acceptable Models

, DTNNModel                                                                                                                                                                                                                                                                                                             

MXMNet Global Message Passing
PyTorch
torch

Acceptable Models

, MXMNetModel                                                                                                                                                                                                                                                                                                             

MXMNet Bessel Basis Layer
PyTorch
torch

Acceptable Models

, MXMNetModel                                                                                                                                                                                                                                                                                                             

Variational Randomizer
PyTorch
torch

Acceptable Models

, SeqToSeqModel                                                                                                                                                                                                                                                                                                             

Encoder RNN
PyTorch
torch

Acceptable Models

, SeqToSeqModel                                                                                                                                                                                                                                                                                                             

Decoder RNN
PyTorch
torch

Acceptable Models

, SeqToSeqModel                                                                                                                                                                                                                                                                                                             

Ferminet Electron Feature
PyTorch
torch

Acceptable Models

, FerminetModel                                                                                                                                                                                                                                                                                                             

Ferminet Envelope
PyTorch
torch

Acceptable Models

, FerminetModel                                                                                                                                                                                                                                                                                                             

MXMNet Local Message Passing
PyTorch
torch

Acceptable Models

, MXMNetModel                                                                                                                                                                                                                                                                                                             

MXMNet Model MXMNet Spherical Basis Layer
PyTorch
torch

Acceptable Models

, MXMNetModel                                                                                                                                                                                                                                                                                                             

Highway Layer
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Conv
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Pool
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

Graph Gather
PyTorch
torch

Acceptable Models

N/A                                                                                                                                                                                                                                                                                                             

IRV Layer
PyTorch
torch

Acceptable Models

N/A