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chainer / chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry
MIT License
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Can chainer chemistry do molecular generation or design tasks? #408

Open rookiecoder-chen opened 4 years ago

rookiecoder-chen commented 4 years ago

Can chainer chemistry do molecular generation or design tasks?

corochann commented 4 years ago

Sorry, the molecular generation model itself is not implemented in chainer chemistry and we have no plan to implement as announced.

But you can refer GraphNVP model repository. This is molecular generation model whose code is written on top of chainer-chemistry.

Since many of the molecular generation model uses graph convolutional network in backbone, you might utilize Graph Convolutional Neural Network modules in this library to write molecular generation network by yourself as well :).