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NVIDIA-BioNeMo
nvMolKit
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Add GETAWAY 3D descriptors
- #358
#358
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scal444
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Oct 7, 2026
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Add GETAWAY 3D descriptors
#358
scal444
merged 8 commits into
NVIDIA-BioNeMo:main
NVIDIA-BioNeMo/nvMolKit:main
from
scal444:getaway-descriptors
scal444/nvMolKit:getaway-descriptors
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Commits on Oct 6, 2026
Use cooperative-groups tile reductions in the 3D descriptor kernels
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Add the GETAWAY 3D descriptor
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Remove RDKit-comparison narration from GETAWAY docs and comments
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Use the shared tile and cross-group reductions in the GETAWAY kernel
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Compute GETAWAY's ITH and ISH across the warp
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Share one bond-distance table between AUTOCORR3D and GETAWAY
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Shorten GETAWAY register live ranges
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Commits on Oct 7, 2026
Address PR 358 review comments
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