This tool performs PCA, UMAP and tSNE projections taking a 100k ChemDiv diversity set as a chemical space of reference. The Ersilia Compound Embeddings as used as descriptors. Four PCA components and two UMAP and tSNE components are returned.
- EOS model ID:
eos2db3 - Slug:
chemical-space-projections-chemdiv
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Descriptor - Output Type:
Float - Output Shape:
List - Interpretation: Coordinates of 2D projections, namely PCA, UMAP and tSNE.
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
If you use this model, please cite the original authors of the model and the Ersilia Model Hub.
This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a GPL-3.0-or-later license.
Notice: Ersilia grants access to these models 'as is' provided by the original authors, please refer to the original code repository and/or publication if you use the model in your research.
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