Neural fingerprints (embeddings) based on a knowledge-guided graph transformer. This model reprsents a novel self-supervised learning framework for the representation learning of molecular graphs, consisting of a novel graph transformer architecture, LiGhT, and a knowledge-guided pre-training strategy.
- EOS model ID:
eos8aa5 - Slug:
kgpgt-embedding
- Input:
Compound - Input Shape:
Single - Task:
Representation - Output:
Descriptor - Output Type:
Float - Output Shape:
List - Interpretation: Knowledge-driven embedding
- Publication
- Source Code
- Ersilia contributor: miquelduranfrigola
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This package is licensed under a GPL-3.0 license. The model contained within this package is licensed under a Apache-2.0 license.
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