Manifold Diffusion for Structure Generation of Transition Metal Complexes

This entry contains the dataset and code for reproduction of the paper Manifold Diffusion for Structure Generation of Transition Metal Complexes. The content is divided into multiple folders: 'data': Contains the preprocessed data (preprocessed_gt), both the ground truth TMCs as well as the RDKit local structures that are used for inference to prevent data leakage (preprocessed_rdlocal) 'code': Contains the source code to train the models and run inference 'kernels': Contains the precomputed kernels for the sphere, rotational and torsional diffusion (see code documentation) More details and instructions are provided within the two README.MD files within the respective folders. Acknowledgements: This publication was created as part of NCCR Catalysis (grant numbers 180544 and 225147), a National Centre of Competence in Research funded by the Swiss National Science Foundation.