... | @@ -263,8 +263,7 @@ Below I sequentially list the steps of the pipeline. This is a linear and qualit |
... | @@ -263,8 +263,7 @@ Below I sequentially list the steps of the pipeline. This is a linear and qualit |
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* Here again, t-SNE has no out-of-sample method, so we need to learn a mapping between signatures type 1 and the 2D projections.
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* Here again, t-SNE has no out-of-sample method, so we need to learn a mapping between signatures type 1 and the 2D projections.
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* I suggest using AdaNet in this case, too.
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* I suggest using AdaNet in this case, too.
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* Save the models for persistency.
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* Save the models for persistency.
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* Once reference calculations are done, we can move to the full dataset.
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Once reference calculations are done, we can move to the full dataset.
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15. Predict signatures type 1.
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15. Predict signatures type 1.
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* If the molecule is in reference (or is a near-duplicate of it), take signature.
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* If the molecule is in reference (or is a near-duplicate of it), take signature.
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* Else, use the persistent model to predict.
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* Else, use the persistent model to predict.
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... | @@ -288,8 +287,7 @@ Below I sequentially list the steps of the pipeline. This is a linear and qualit |
... | @@ -288,8 +287,7 @@ Below I sequentially list the steps of the pipeline. This is a linear and qualit |
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* Do 1-to-many or predict, as necessary.
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* Do 1-to-many or predict, as necessary.
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* Keep the `proj1.h5` file under `./full`.
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* Keep the `proj1.h5` file under `./full`.
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* Do the validation plots.
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* Do the validation plots.
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* Points 1-19 are applicable to any dataset. Comparison of CC datasets is, **for now**, only among *exemplary* ones. From here on, we only perform the calculations on these 25 exemplary datasets.
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Points 1-19 are applicable to any dataset. Comparison of CC datasets is, **for now**, only among *exemplary* ones. From here on, we only perform the calculations on these 25 exemplary datasets.
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20. Link exemplary to full datasets
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20. Link exemplary to full datasets
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* In the `./exemplary`, keep the corresponding signature files available from `./full`.
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* In the `./exemplary`, keep the corresponding signature files available from `./full`.
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* It is not necessary that signature files are copied, they can just be *linked* with a pointer.
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* It is not necessary that signature files are copied, they can just be *linked* with a pointer.
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