flamingo
FL
Compute and filter molecular properties for quantum dot ligands
Updated 6 months ago
3
Swan is a Python package to create statistical models to predict molecular properties
Swan is a Python library build on top of Pytorch and Pytorch geometric that allow generating statistical models to predict molecular properties. It takes as input a YAML file describing what kind of statistical model should be generated together with the path to a CSV file containing both the smiles and the molecular properties (labels) to train the model. The model can be trained either on GPU or CPU. Once the model is trained the user can ask Swan to predict numerical properties for different smiles
More efficient lighting and solar energy conversion devices
Compute and filter molecular properties for quantum dot ligands