Sketching a Technical Roadmap for DeepChem 3.0

Over the last year, I’ve been thinking through a technical roadmap for DeepChem. Here are some of the themes that are emerging:

  1. Complete PyTorch Port: PyTorch has joined the linux foundation ( which makes me more confident that PyTorch will have long term stable maintenance. Google’s TensorFlow and Jax have done very innovative work, but the absence of a public commitment to external stakeholders doesn’t give me confidence that these systems will be maintained long term. For this reason, I decided that we should make PyTorch our main backend. We are partway through a transition to PyTorch from TensorFlow/Jax. Here are the two major issues tracking remaining work

    a) : Port existing Keras layers to PyTorch. We are about halfway through work for layer porting, but some heavily used layers remain to port.
    b) : Port remaining TensorFlow models to PyTorch. There still remain about 15 models to port so there is still some major effort required.

  2. Expanding DeepChem’s model and layer zoo: The field of scientific machine learning and machine learning for molecules has exploded over the last few years. There are a large number of models that people have requested to be added to DeepChem that are now on our wishlist ( Implementing the wishlist would make DeepChem a much more useful framework for scientific machine learning.

  3. Remove unnecessary dependencies: Extra dependencies lower the stability of deepchem. We should remove all dependencies that aren’t actively maintained by open source communities. This list identifies some dependencies that should be removed

  4. Convert to 4-spacing (Proposal for Updating DeepChem Code Style to Follow 4-space Indents): Contributing to DeepChem is harder for newcomers due to DeepChem’s non-standard 2-spacing. We should bite the bullet and convert to standard 4-spacing and PEP8 compliance.

Completing all four of these major goals would take us to a reasonable target for a DeepChem 3.0 release I believe.

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Amazing ! Looking forward to contribute.

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