Mikhail Kviatkovskii
Mikhail Kviatkovskii
**Is your feature request related to a problem? Please describe.** A clear and concise description of what the problem is. Ex. I'm always frustrated when [...] **Describe the solution you'd...
There is famous [Lipinski's rule of five](https://en.wikipedia.org/wiki/Lipinski%27s_rule_of_five), that allows to quickly estimate "druglikeliness" of the molecule. We need to implement method that checks if a compound satisfies all 5 criterias...
Blocked by https://github.com/epam/Indigo/issues/659 and https://github.com/epam/Indigo/issues/628 After we create a couple of useful presets of featurisers, it could be useful to try to improve GCN architecture to achieve better predicting results....
Blocked by https://github.com/epam/Indigo/issues/659 and https://github.com/epam/Indigo/issues/628 After we create a couple of useful presets of featurisers, it could be useful to try to improve GAT architecture to achieve better predicting results....
Blocked by https://github.com/epam/Indigo/issues/659 and https://github.com/epam/Indigo/issues/628 After we create a couple of useful presets of featurisers, it could be useful to try to improve AttentiveFP architecture to achieve better predicting results....
Blocked by https://github.com/epam/Indigo/issues/659. After we create a couple of useful presets of featurisers, it could be useful to try to improve MPNN architecture to achieve better predicting results. **ToDo** Tune...
We have slightly outdated version of Adrenergic dataset, it was created in 2019. Probably some new activities data arrived to CheMBL, we need to check it and probably prepare a...
Currently we have multiple atom, bond and molecule featurisers. We need to create a preset of featurisers that will allow us to achieve good prediction results. **ToDo** * Test different...
Blocked by #602. Add GMPP main function that: 1. Takes GNN model type (like MPNN or GAT) and optionally some kwargs parameters for it. 2. Takes featurisers preset (for atoms...