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From the Developer's Desk

“

The DeepChem project aims to make high quality open source software for scientific machine learning more accessible to scientists and developers worldwide. We have a particular focus on molecular machine learning and drug discovery, but also support a broad range of applications in bioinformatics, materials science, and computational physics. I started DeepChem while doing my Ph.D. at Stanford, but today DeepChem operates as a global distributed community of researchers spread across many academic and industrial institutions. We hope that you will join our community and help us build!

”

~ Bharath Ramsundar

FAQs

What is DeepChem?

DeepChem is a Python library for machine learning and deep learning on molecular and quantum datasets. It is built on top of PyTorch, and other popular ML frameworks. It is designed to make it easy to apply ML to new domains, and to build and benchmark new models. It is also designed to make it easy to use ML in production, by providing easy-to-use model export and deployment APIs.

How to get started?

To get started, you can check out our tutorials and documentation. You can also join our community on GitHub and discuss with other users.

Companies & Universities
Developing DeepChem

Licensing & Commercial Uses

DeepChem is licensed under the MIT License. We actively support commercial users. Note that any novel discoveries made through DeepChem belong entirely to the user and not to DeepChem developers.

\ No newline at end of file +DeepChem

From the Developer's Desk

“

The DeepChem project aims to make high quality open source software for scientific machine learning more accessible to scientists and developers worldwide. We have a particular focus on molecular machine learning and drug discovery, but also support a broad range of applications in bioinformatics, materials science, and computational physics. I started DeepChem while doing my Ph.D. at Stanford, but today DeepChem operates as a global distributed community of researchers spread across many academic and industrial institutions. We hope that you will join our community and help us build!

”

~ Bharath Ramsundar

FAQs

What is DeepChem?

DeepChem is a Python library for machine learning and deep learning on molecular and quantum datasets. It is built on top of PyTorch, and other popular ML frameworks. It is designed to make it easy to apply ML to new domains, and to build and benchmark new models. It is also designed to make it easy to use ML in production, by providing easy-to-use model export and deployment APIs.

How to get started?

To get started, you can check out our tutorials and documentation. You can also join our community on GitHub and discuss with other users.

Companies & Universities
Developing DeepChem

Licensing & Commercial Uses

DeepChem is licensed under the MIT License. We actively support commercial users. Note that any novel discoveries made through DeepChem belong entirely to the user and not to DeepChem developers.

\ No newline at end of file diff --git a/index.html b/index.html index f93cc119..720d0d7f 100644 --- a/index.html +++ b/index.html @@ -1,5 +1,5 @@ -DeepChem

Democratising Deep Learning for

Sciences
DeepChem Logo

DeepChem

Get Started

Select package manager

$

pip install deepchem

Used By
Scientific Leaders

DeepChem

Democratising Deep Learning for

Sciences
DeepChem Logo

DeepChem

Get Started

Select package manager

$

pip install deepchem

Used By
Scientific Leaders

The DeepChem Book

DeepChem Book Cover

Download E-Book

Explore

Models

Projects

Tutorials

LAYERS

\ No newline at end of file + ">

Download E-Book

Explore

Models

Projects

Tutorials

LAYERS

\ No newline at end of file diff --git a/layers/index.html b/layers/index.html index a2bad684..e90da595 100644 --- a/layers/index.html +++ b/layers/index.html @@ -1 +1 @@ -DeepChem
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                                                                                                                                                                                                                                                                                                             

\ No newline at end of file +DeepChem
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                                                                                                                                                                                                                                                                                                             

\ No newline at end of file diff --git a/models/index.html b/models/index.html index 30b7d6d9..6fb71123 100644 --- a/models/index.html +++ b/models/index.html @@ -1 +1 @@ -DeepChem
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                                                                                                                                                                                                                                                                                                             

\ No newline at end of file +DeepChem
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                                                                                                                                                                                                                                                                                                             

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