gt4sd - v1.5.0

What's Changed

• chore: update S3 keys in configuration.py by @drugilsberg in https://github.com/GT4SD/gt4sd-core/pull/256

Full Changelog: https://github.com/GT4SD/gt4sd-core/compare/v1.4.3...v1.5.0

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Published by jannisborn 7 months ago

gt4sd - v1.4.3

What's Changed

• Fix discovery demo by @jannisborn in https://github.com/GT4SD/gt4sd-core/pull/250
• feat: using enzeptional via pypi. by @yvesnana in https://github.com/GT4SD/gt4sd-core/pull/252

Full Changelog: https://github.com/GT4SD/gt4sd-core/compare/v1.4.2...v1.4.3

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Published by jannisborn 7 months ago

gt4sd - v1.4.2

What's Changed

• Py310 by @jannisborn in https://github.com/GT4SD/gt4sd-core/pull/242
• Bumping pydantic >= 2.0.0 by @jannisborn in https://github.com/GT4SD/gt4sd-core/pull/247
• Pypi python version by @jannisborn in https://github.com/GT4SD/gt4sd-core/pull/248

Full Changelog: https://github.com/GT4SD/gt4sd-core/compare/v1.4.1...v1.4.2

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Published by jannisborn 7 months ago

gt4sd - v1.4.1

Updating Enzeptional: fix xgboost support.

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Published by drugilsberg over 1 year ago

gt4sd - v1.4.0

Release of Enzeptional: refactor and examples.

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Published by drugilsberg over 1 year ago

gt4sd - v1.3.2

PaccMannGP stochasticity fixes.

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Published by drugilsberg over 1 year ago

gt4sd - v1.3.1

Addressing build issues from deps by enforcing import order.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.3.0

Customizable scaling for RT models.

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Published by drugilsberg almost 3 years ago

gt4sd - v1.2.1

Dedicated package for Hugging Face training via PyTorch Lightning.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.2.0

Updating RT tokenizer handling and moses/guacamol_baselines deps.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.1.16

Updating RT pipeline and GPU build.

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Published by drugilsberg almost 3 years ago

gt4sd - v1.1.15

Enabling molformer via training pipelines.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.1.14

Improving substructure handling in RT.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.1.13

Integrating molformer for property prediction.

- Jupyter Notebook
Published by drugilsberg almost 3 years ago

gt4sd - v1.1.12

Extending MoLeR functionalities.

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Published by drugilsberg almost 3 years ago

gt4sd - v1.1.11

Improved RT sampling error handling.

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Published by drugilsberg almost 3 years ago

gt4sd - v1.1.10

Extending support for HF-based models generation.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.9

Extending support for HF-based models training.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.8

Including copolymers support for RT.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.7

Updating language modeling training tokenizer.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.6

Including package data for random forest classifier for crystals.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.5

Including random forest classifier for crystal prediction.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.4

Refactoring CGCNN framework.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.3

Updating crystal property prediction stack.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.2

Update setup.cfg for pymatgen dependency and transformers upper bound.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.1

Removing deprecated pl.Trainer argument from granular.

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Published by drugilsberg about 3 years ago

gt4sd - v1.1.0

Adding models for crystals.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.6

GP sampling improvements and PaccMannVAE support.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.5

RT saving/docs/functionalities improvements.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.4

Moses/Guacamol VAE updates.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.3

Release updating KeyBERT version.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.2

Release with PaccMann VAE fine-tuning option in trainer.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.1

Release including:

• adding save dataset functionality to RT trainer
• update unit tests for SCScore.

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Published by drugilsberg about 3 years ago

gt4sd - v1.0.0

Notes:

• Miscellaneous fixes in notebooks for submission
• improved error handling and documentation in RT
• fixed a bug related to GPU usage in paccmann_gp inference
• improved error handling in algorithms/core.py
• refactor: remove .core from inits
• fix: torchdrug openMP mismatch
• refactor: avoid signal to run core outside main thread

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Published by drugilsberg over 3 years ago

gt4sd - v0.58.0

Release with support in RT Trainer for multiple entities.

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Published by drugilsberg over 3 years ago

gt4sd - v0.57.1

Release containing minor patches for version compatibility, configuration fixes and pydantic upper bound removal.

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Published by drugilsberg over 3 years ago

gt4sd - v0.57.0

Release including a sampling wrapper extension for RT that allows to handle substructures.

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Published by drugilsberg over 3 years ago

gt4sd - v0.56.0

Release including MolGX community edition.

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Published by drugilsberg over 3 years ago

gt4sd - v0.55.0

Release including GeoDiff.

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Published by drugilsberg over 3 years ago

gt4sd - v0.54.1

Release including an extension of RegressionTransformer to handle property-specific tolerances.

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Published by drugilsberg over 3 years ago

gt4sd - v0.54.0

Release extending python 3.8 support by updating MoLeR dependency.

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Published by drugilsberg over 3 years ago

gt4sd - v0.53.0

Release moving to importlib_metadata.

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Published by drugilsberg over 3 years ago

gt4sd - v0.52.0

Release updating pytorch_lightning and allow finer configuration of GPU usage.

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Published by drugilsberg over 3 years ago

gt4sd - v0.51.0

Including additional TDC oracles.

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Published by drugilsberg over 3 years ago

gt4sd - v0.50.0

Initial implementation of an interface for Diffusers.

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Published by drugilsberg over 3 years ago

gt4sd - v0.49.1

Updating validation for RegressionTransformer to discard samples identical to the seed.

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Published by drugilsberg over 3 years ago

gt4sd - v0.49.0

Releasing initial implementation of GFlowNets as a framework. It also includes a dedicated training pipeline.

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Published by drugilsberg over 3 years ago

gt4sd - v0.48.2

Uniforming logging and updating deps.

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Published by drugilsberg over 3 years ago

gt4sd - v0.48.1

Configurable cache using environment.

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Published by drugilsberg over 3 years ago

gt4sd - v0.48.0

Enabling configuration of the SSL default contexts verification via environment variables.

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Published by drugilsberg over 3 years ago

gt4sd - v0.47.0

Extended properties submodule supporting cache.

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Published by drugilsberg over 3 years ago

gt4sd - v0.46.0

Initial version of the properties module.

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Published by drugilsberg over 3 years ago

gt4sd - v0.45.0

Improvements on dynamic GPU handling and TorchDrug unpatching: - dynamic inference for RegressionTransformer - finer control on torch versions in the unpatching module

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Published by drugilsberg over 3 years ago

gt4sd - v0.44.2

Supporting flexible device allocation for RegressionTransformer inference.

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Published by drugilsberg over 3 years ago

gt4sd - v0.44.1

Updating MoLeR dependency to version v0.2.0.

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Published by drugilsberg over 3 years ago

gt4sd - v0.44.0

Updating target handling in PaccMannGP to ensure deepcopy in-between repeated runs.

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Published by drugilsberg over 3 years ago

gt4sd - v0.43.0

Parametrization support for Granular CLI.

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Published by drugilsberg over 3 years ago

gt4sd - v0.42.0

Adding training pipeline for RegressionTransformer.

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Published by drugilsberg over 3 years ago

gt4sd - v0.41.0

Support for a public model hub. Initial version with no possibility to replace/overwrite existing models.

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Published by drugilsberg over 3 years ago

gt4sd - v0.40.0

Creating first GT4SD release with associated DOI.

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Published by drugilsberg over 3 years ago