Changelog

All notable changes to the project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Added

Option for decode to return the entire generation trace (#51)

Changed

Reformatted the code with the newest black (version 23.1.0) and pinned it in CI to avoid further unexpected updates (#50)

Fixed

Removed deprecated numpy types to make molecule_generation work with numpy>=1.24.0 (#49)

0.3.0 - 2022-10-18

Added

Support for fine-tuning a pretrained model on new data (#30)
__version__ attribute to make the package version easily accessible at runtime (#35)

Changed

Dropped the exact version requirements for python and tensorflow in order to support entire ranges of versions, including modern ones (#35)

Removed

Unused GraphMultitaskModel which ended up in the open-source release by accident (#34)

Fixed

Made the inference server check the status of child processes every 10 seconds, so that it can exit gracefully in case of errors instead of hanging (#33)

0.2.0 - 2022-07-01

Added

MoLeRGenerator, which uses the MoLeR decoder (without the encoder) as an autoregressive policy (#6)
load_model_from_directory, which can load any model by automatically picking the right wrapper class (either VaeWrapper or GeneratorWrapper) (#24)
An option for encode to return not only the mean latent code but also the variance (#26)

Changed

Improved how the MoLeR visualisers handle node selection steps (#10)
Refactored how MoLeR keeps track of generation steps during decoding and included partial molecules in the step info classes (#27)

Fixed

One-off errors in the latent-based visualisation mode (#10)
Constrained the version of protobuf to avoid pulling in a breaking release (#25)

0.1.0 - 2022-04-11

This is the first public release, matching what was used for the original paper.

Added

Full implementation of MoLeR as introduced in the paper
Reference implementation of CGVAE, not yet supported by the high-level model API