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Parallelize Morgan Fingerprint bucket selection - #294

Merged
scal444 merged 3 commits into
NVIDIA-BioNeMo:mainfrom
scal444:perf/morgan-classification
Sep 11, 2026
Merged

Parallelize Morgan Fingerprint bucket selection#294
scal444 merged 3 commits into
NVIDIA-BioNeMo:mainfrom
scal444:perf/morgan-classification

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@scal444

@scal444 scal444 commented Sep 10, 2026

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PR 2/5 for #267

@greptile-apps

greptile-apps Bot commented Sep 10, 2026

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RetriggerConfidence Score: 5/5

The PR appears safe to merge; no actionable correctness, security, or repository-rule issues remain.

Summary

  • Adds an OpenMP classification path for batches of at least 4096 molecules.
  • Retains a serial path for smaller batches and single-threaded execution.
  • Adds boundary, empty-input, ordering, and multi-thread determinism tests.

Reviews (3) · Last reviewed commit: "Merge remote-tracking branch 'official/m..."

@scal444
scal444 requested a review from evasnow1992 September 10, 2026 19:47
@scal444
scal444 force-pushed the perf/morgan-classification branch from c97fab3 to 8d93070 Compare September 10, 2026 20:04

@evasnow1992 evasnow1992 left a comment

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Changes look good to me

…ication

# Conflicts:
#	src/morgan_fingerprint_gpu.cpp
@scal444
scal444 merged commit 973fd24 into NVIDIA-BioNeMo:main Sep 11, 2026
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2 participants