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libmolgrid: GPU Accelerated Molecular Gridding

Chemical datasets have many physical and statistical properties that prove problematic for machine learning approaches and special care must be taken to manage them.

Data and Resources

Cite this as

Jocelyn Sunseri, David R. Koes (2024). Dataset: libmolgrid: GPU Accelerated Molecular Gridding. https://doi.org/10.57702/tvuhu8ib

DOI retrieved: December 16, 2024

Additional Info

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Created December 16, 2024
Last update December 16, 2024
Defined In https://doi.org/10.48550/arXiv.1912.04822
Author Jocelyn Sunseri
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David R. Koes
Homepage https://github.com/gnina/libmolgrid