PACT-Net (NeurIPS 2025)

python main.py --model polyatomic --rep polyatomic --dataset esol

@inproceedings{khorana2025pactnet,
  title     = {Topological Feature Compression for Molecular Graph Neural Networks},
  author    = {Rahul Khorana},
  booktitle = {Thirty-ninth Conference on Neural Information Processing Systems (NeurIPS 2025) Workshop on AI for Science},
  year      = {2025},
  note      = {Poster presentation}
}

arXiv:

Topological Feature Compression for Molecular Graph Neural Networks