tl;dr: We provably improve GNN expressivity by enhancing message passing with substructure encodings. Our method allows incorporating domain specific prior knowledge and can be used as a drop-in ...

smiles-encoder is a Python package used to generate one-hot vectors representing SMILES strings (each string element is a one-hot vector). To contribute to smiles-encoder, make a pull request.

Your browser does not support the audio element. Categorical Encoding - Undoubtedly, is an integral part of data pre-processing in machine learning. Although the most ...

The diffusion model is a commonly used tool to infer latent psychological processes underlying decision-making, and to link them to neural mechanisms based on response times. Although efficient open ...