Jannis Born

Lately came across this source which contains a fair amount of CXR/CT screenings from COVID patients. https://radiologyassistant.nl/chest/lk-jg-1 Not sure about the license though. Please close if not applicable.

fix: dynamic oracle loading (sklearn version)

1

Addresses #163 This is a draft PR with a rough sketch. Let's discuss here :) - Draft PR for dynamic loading of oracles dependent on `sklearn` version. - Idea: Determine...

No module named sklearn.svm.classes

7

**Describe the bug** TDC is incompatible with recent `scikit-learn` versions (>=0.24.0). This is not pinned in the requirements. Functions like `load_drd2_model` raise: ```sh > clf_model = pickle.load(f) E ModuleNotFoundError: No...

Saving interactive plots

3

Thanks for the great package! It would be fantastic if the interactive plots could be exported/saved. I understand that this is non-trvial in plotly, but other libraries like `mpl3d` also...

Shape mismatch for node attribute `atom_feature` in GCPN

2

Thanks for releasing `torchdrug` 0.1.3! I updated to the new version and see improved behavior in many places. However, unfortunately some functionalities that were stable in `0.1.2` are failing now....

AssertionError in num_relation

3

In the property optimization setting, it can easily happen that an `AssertionError` is raised in https://github.com/DeepGraphLearning/torchdrug/blob/d187dd85ed38042bc7e76e7a8c6f26d0f931cd3b/torchdrug/layers/conv.py#L422 I investigated and found that `graph.num_relation` was `3` whereas `self.num_relation` was 4. The reason...

Hi Daniel, Is there any way the style used to draw the datapoints can be adapted? Per default, every node of the tmap is visualized as a circle. I would...

**Is your feature request related to a problem? Please describe.** Currently, the properties submodule imports stuff from `algorithms.core` and thus also from that `__init__`. In the init, we registry **all**...

TorchDrug property optimization support

2

Currently, our TorchDrug interface does support property optimization conceptually. However, most runs will fail due to an underlying bug in TorchDrug that raises whenever there is only invalid SMILES in...

Inconsistent types between `AlgorithmConfiguration` base class and the child `ConfigurablePropertyAlgorithm Configuration`, concerning attributes like `domain` but also methods like `ensure_artifacts_for_version` (class methods in the base class but instance methods in...