We’re starting to get close to the DeepChem 2.4.0 release, which suggests it’s time to also start planning for DeepChem 2.5.0. I’m starting off this thread to serve as a place for us to brainstorm features we’d like to see in DeepChem 2.5.0. I’ll kick us off with some items from my wishlist
- Improved support for FEP (free energy perturbation) calculations and tutorials on how to use FEP on real system.
- A state of the art model for retrosynthesis and improved MoleculeNet support for synthesis datasets. Computational retrosynthesis has really exploded as a field and a high quality model could be very useful.
- Improved support for genomic datasets and models. More datasets (like Uniprot etc) and models for genomic learning tasks like transcription factor binding sites. More tutorials for the same.
- Improved support for microscopy. Adding more datasets like Recursions RxRx19 to MoleculeNet and creating models that perform well on these datasets. More tutorials for microscopy.
- Starting up support for physical deep learning, with a high quality implementation of something like PINNs
- Adding support for Jax with a new
Please list more items from your wishlist in this thread! As we start to build consensus on desired features we can start to do some planning