@rohitmidha23 and me are undergrad students studying computer science, and found this challenge particularly interesting to explore the applications of ML in Chemistry. We have written a notebook that explores 5 ways to attempt this challenge. It includes baselines for
- Graph Conv Networks
- MultiTaskClassifier using Molecular Fingerprints
- Sklearn Classifiers (Random Forest etc.) using Molecular Fingerprints
- Chemception (2D representation of molecules)
The most difficult task in this challenge is trying to get good representations of SMILES that is understandable for ML algorithms and we have tried to give examples on how that has been done in the past for these kind of tasks.
We hope that this notebook helps out other beginners like ourselves.
As always we are open to any feedback, suggestions and criticism!
If you found our work helpful, do drop us a !