Hao-Wei Pang
Hao-Wei Pang
See: https://github.com/chemprop/chemprop/pull/734 I was testing hyperparameter optimization function. raytune + hyperopt works fine. raytune + optuna, however, it seems that it couldn't handle the nested distribution search space such as...
## Description Add an example hpopt notebook. Happy to take suggestion on the notebook. Found some small bugs related to input type and saving hpopt results while working on the...
## Description Currently when a notebook test fails, CI doesn't complain. I will work on debugging this in this PR. ## Example / Current workflow n/a ## Bugfix / Desired...
## Description Add `isort` in `dev` dependency and check that imports are properly sorted in CI ## Example / Current workflow n/a ## Bugfix / Desired workflow n/a ## Questions...
My PR at https://github.com/chemprop/chemprop/pull/667 got closed automatically when I changed my forked source, and I couldn't reopen it. So I open this one to continue the PR.
**Notes** See [here](https://github.com/chemprop/chemprop/pull/822#issuecomment-2069617811) for details. Copied the comment below: > > LGTM. Perhaps we should use the `*Transform` classes in the integration tests to catch this type of error. That...
**Notes** From @davidegraff 's comment from https://github.com/chemprop/chemprop/pull/726 > 2. Expressing our `Predictor` subclasses as parameterizations of a base `Predictor` using different `OutputTransform`s rather than separate subclasses. For instance, a `BinaryClassificationFFN`...
**Notes** From @davidegraff 's comment from https://github.com/chemprop/chemprop/pull/726 > I feel like I'm broadly happy with this PR and there are some minor kinks to work out now. That said, I...
## Description This PR - removes the target columns CLI input from `chemprop predict` - makes sure the prediction.csv generated by `chemprop train` is consistent with `chemprop predict`. ## Example...
## Description As mentioned in https://github.com/chemprop/chemprop/issues/614, companies mentioned that they regularly use the interpretability functionality in V1 and would like to see it implemented in V2. The majority of the...