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Showing 10 of 23 repositories
- chemical_representation_learning_for_toxicity_prediction Public
Chemical representation learning paper in Digital Discovery
- paccmann_generator Public
Generative models for transcriptomic-driven or protein-driven molecular design (PaccMann^RL).
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- paccmann_predictor Public
PyTorch implementation of bimodal neural networks for drug-cell (pharmarcogenomics) and drug-protein (proteochemometrics) interaction prediction
- paccmann_datasets Public
pytoda - PaccMann PyTorch Dataset Classes. Read the docs: https://paccmann.github.io/paccmann_datasets/
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- paccmann_gp Public
PyTorch/skopt based implementation of Bayesian optimization with Gaussian processes - build to optimize latent spaces of VAEs to generate molecules with desired properties
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