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1. graphvae_approx graphvae_approx Public

   Efficient Learning of Non-Autoregressive Graph Variational Autoencoders for Molecular Graph Generation

   Python 42 11

2. nmr_mpnn_pytorch nmr_mpnn_pytorch Public

   Neural Message Passing for NMR Chemical Shift Prediction

   Python 11 5

3. reaction_yield_nn reaction_yield_nn Public

   Uncertainty-aware prediction of chemical reaction yields with graph neural networks

   Python 25 6

4. reaction_condition_vae reaction_condition_vae Public

   Generative Modeling to Predict Multiple Suitable Conditions for Chemical Reactions

   Python 8 4

5. reaction_search reaction_search Public

   Enhancing Chemical Reaction Search through Contrastive Representation Learning and Human-in-the-Loop

   Python 1

6. interpretable_yield_prediction interpretable_yield_prediction Public

   Interpretation of chemical reaction yields with graph neural additive network

   Jupyter Notebook