Build GNNs for drug discovery and protein modeling
torchdrugskillsetup L3★27,559
K-Dense-AI/scientific-agent-skills ↗What it does
Build custom GNN architectures for drug and protein discovery
Best for
When building custom architectures for molecular property or protein prediction.
Inputs
- · Tensor or numpy array
- · File (DOCX/PDF/PPTX/XLSX)
Outputs
- · Tensor or embedding
- · Predictions or logits
Requires
- · PyTorch
- · RDKit
Preconditions
Python 3.7+; PyTorch installed
Failure modes
CUDA out-of-memory with large models
Trust signals
- · Documented code examples
- · Version compatibility matrix