Releases: DaoyuanLi2816/molgen
Releases · DaoyuanLi2816/molgen
Release list
v0.2.0 — the VAE fixes actually ship this time
Fixes
- v0.1.1 was a docs-only release cut two days before the real VAE fix merged, so every
pip install molgenshipped a generator that produced no molecules at all while the README documented the fixed behavior — thevae-train/vae-sample/vae-interpolateCLI 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.
BetaTCVAEreworked 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 --helpdidn't mention thevae-*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
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