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| 1 | +# Changelog |
| 2 | + |
| 3 | +All notable changes to this project will be documented in this file. |
| 4 | + |
| 5 | +The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/), |
| 6 | +and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html). |
| 7 | + |
| 8 | +## [Unreleased] |
| 9 | + |
| 10 | +### Added |
| 11 | + |
| 12 | +### Changed |
| 13 | + |
| 14 | +### Fixed |
| 15 | + |
| 16 | +### Removed |
| 17 | + |
| 18 | +--- |
| 19 | + |
| 20 | +## [0.2.0] - 2025-01-26 |
| 21 | + |
| 22 | +### Added |
| 23 | +- **Evidential Deep Learning** (`molax/models/evidential.py`) |
| 24 | + - `EvidentialGCN` model for single-pass uncertainty estimation |
| 25 | + - Normal-Inverse-Gamma (NIG) loss function with configurable regularization |
| 26 | + - Separate aleatoric and epistemic uncertainty outputs |
| 27 | + - `evidential_uncertainty_sampling` and `combined_evidential_acquisition` functions |
| 28 | + - Comprehensive tests and example script |
| 29 | + |
| 30 | +- **Deep Ensembles** (`molax/models/ensemble.py`) |
| 31 | + - `DeepEnsemble` class with configurable number of members |
| 32 | + - Separate epistemic (model disagreement) and aleatoric (data noise) uncertainty |
| 33 | + - `ensemble_uncertainty_sampling` and `combined_ensemble_acquisition` functions |
| 34 | + - Training utilities for ensemble members |
| 35 | + |
| 36 | +- Feature roadmap documentation (`docs/roadmap.md`) |
| 37 | + |
| 38 | +### Changed |
| 39 | +- Migrated to jraph for efficient graph batching (~400x speedup) |
| 40 | +- Updated to Flax NNX API (0.12+) with `nnx.List` for layer collections |
| 41 | + |
| 42 | +--- |
| 43 | + |
| 44 | +## [0.1.0] - 2025-01-15 |
| 45 | + |
| 46 | +### Added |
| 47 | +- Initial release |
| 48 | +- `MolecularGCN` and `UncertaintyGCN` models |
| 49 | +- MC Dropout uncertainty estimation |
| 50 | +- Basic acquisition functions: `uncertainty_sampling`, `diversity_sampling`, `combined_acquisition` |
| 51 | +- ESOL dataset support |
| 52 | +- SMILES to jraph graph conversion utilities |
| 53 | + |
| 54 | +--- |
| 55 | + |
| 56 | +[Unreleased]: https://github.com/HFooladi/molax/compare/v0.2.0...HEAD |
| 57 | +[0.2.0]: https://github.com/HFooladi/molax/compare/v0.1.0...v0.2.0 |
| 58 | +[0.1.0]: https://github.com/HFooladi/molax/releases/tag/v0.1.0 |
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