11th place solution of NeurIPS 2024 - Predict New Medicines with BELKA competition on Kaggle: https://www.kaggle.com/competitions/leash-BELKA
chemistry binding molecule bio fingerprint kaggle drug-discovery protein-ligand-interactions qsar belka self-supervised-learning graph-neural-network pretraining smiles-strings leash masked-language-modeling
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Jul 10, 2024 - Jupyter Notebook