TorchDrug is a PyTorch toolbox on graph models for drug discovery. We, the developers of GT4SD (Generative Toolkit for Scientific Discovery), provide access to two graph-based molecular generative models distributed by TorchDrug:
- GCPN: Graph Convolutional Policy Network (You et al., (2018), NeurIPS)
- GraphAF: GraphAF: a Flow-based Autoregressive Model for Molecular Graph Generation (Shi et al., (2020), ICLR)
For examples and documentation of the model parameters, please see below. Moreover, we provide a model card (Mitchell et al. (2019)) at the bottom of this page.