... | ... | @@ -264,7 +264,7 @@ Below I sequentially list the steps of the pipeline. This is a linear and qualit |
|
|
* I suggest using AdaNet in this case, too.
|
|
|
* Save the models for persistency.
|
|
|
|
|
|
Once reference calculations are done, we can move to the full dataset.
|
|
|
Once reference calculations are done, we can move to the full dataset.
|
|
|
|
|
|
15. Predict signatures type 1.
|
|
|
* If the molecule is in reference (or is a near-duplicate of it), take signature.
|
... | ... | @@ -290,7 +290,7 @@ Once reference calculations are done, we can move to the full dataset. |
|
|
* Keep the `proj1.h5` file under `./full`.
|
|
|
* Do the validation plots.
|
|
|
|
|
|
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.
|
|
|
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.
|
|
|
|
|
|
20. Link exemplary to full datasets
|
|
|
* In the `./exemplary`, keep the corresponding signature files available from `./full`.
|
... | ... | |