[mahdi-shafiei]

Summary

 ## [Unreleased]
 ### Added
   soft_ops where mask (#46)
+### Changed
+  host-side molecular graph builder (#44)
+  gc.collect() after GPU-marked tests only (#43)
 ### Fixed
+  float32 batches under x64, named refusals (#44)
+  MolNet split and quick-mode featurization (#45)
   padded fingerprint readouts (#46)

#43, #44 and #45 merged without a CHANGELOG entry. This repository's CHANGELOG records CI, test-suite and benchmark changes as well as library ones (for example the shard and CI entries under 0.1.6 and 0.1.7), so all three belong under Unreleased.

Evidence

Each entry's figures are the ones its PR was merged with:

• perf(drug_discovery): build molecular graphs on the host with NumPy #44: bit-identical arrays over 1,640 BBBP molecules; MolNet quick fixture 13.0 s and 13.4 s against 59.3 s and 60.8 s.
• test: collect garbage after GPU-marked tests only #43: core-and-misc 7.4 minutes in its first run against a 15.0-minute median; peak memory up at most 0.06 GB.
• fix(benchmarks): MolNet quick mode featurizes only the molecules it keeps #45: 17 of 25 quick-mode test rows were other molecules than the split chose.

pre-commit run --all-files passes all 24 hooks. The CHANGELOG is not part of the docs build.

Merge Danger

Door: two-way.

Blast Radius: none.

Documentation only.