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Releases: DaoyuanLi2816/molgen

v0.2.0 — the VAE fixes actually ship this time

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@DaoyuanLi2816 DaoyuanLi2816 released this 11 Jul 23:07

Fixes

  • v0.1.1 was a docs-only release cut two days before the real VAE fix merged, so every pip install molgen shipped a generator that produced no molecules at all while the README documented the fixed behavior — the vae-train/vae-sample/vae-interpolate CLI commands didn't even exist yet on PyPI. This release actually includes:
    • A genuine β-TC-VAE objective: the KL term is properly decomposed into index-code mutual information, total correlation, and dimension-wise KL, instead of a plain KL penalty.
    • BetaTCVAE reworked into a classic sentence VAE (one fixed-size latent per molecule), fixing latent-space generation and interpolation that previously produced no valid molecules.
  • The README's banner claimed the toolkit computes "FCD" (Fréchet ChemNet Distance) — never implemented anywhere in the repo. Corrected to "QED," which is.
  • molgen --help didn't mention the vae-* subcommands at all.

Docs

  • Installation section now leads with pip install molgen.
  • Added a note that the VAE section needs 0.2.0+ specifically, so anyone still on 0.1.1 knows to upgrade.

See CHANGELOG.md for the full list, including PR references.

molgen 0.1.1

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@DaoyuanLi2816 DaoyuanLi2816 released this 11 Jun 05:46
194cb76

Docs-only patch release — first release published via PyPI trusted publishing.

  • Repository renamed Molecule-Generator → molgen (matching the package and import name); project URLs in the PyPI metadata now point at the new name
  • README masthead: SVG hero banner (also rendered on the PyPI project page), centered badges, absolute image URLs
  • No code changes since 0.1.0

Install: pip install molgen