Dataset and Metadata - Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach

Dataset and metadata for "Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach" - Phillip Pope and David Jacobs (Neurips 2023) Please consider citing our work if you find this data useful: @inproceedings{NEURIPS2023_be82bb4b, author = {Pope, Phillip and Jacobs, David}, booktitle = {Advances in Neural Information Processing Systems}, editor = {A. Oh and T. Naumann and A. Globerson and K. Saenko and M. Hardt and S. Levine}, pages = {60585--60598}, publisher = {Curran Associates, Inc.}, title = {Towards Combinatorial Generalization for Catalysts: A Kohn-Sham Charge-Density Approach}, url = {https://proceedings.neurips.cc/paper_files/paper/2023/file/be82bb4bf8333107b0fe430e1017831a-Paper-Conference.pdf}, volume = {36}, year = {2023} }