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docs: add CHANGELOG.md to track releases
Co-Authored-By: Claude Opus 4.5 <noreply@anthropic.com>
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CHANGELOG.md

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# Changelog
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All notable changes to this project will be documented in this file.
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The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
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and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).
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## [Unreleased]
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### Added
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### Changed
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### Fixed
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### Removed
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---
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## [0.2.0] - 2025-01-26
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### Added
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- **Evidential Deep Learning** (`molax/models/evidential.py`)
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- `EvidentialGCN` model for single-pass uncertainty estimation
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- Normal-Inverse-Gamma (NIG) loss function with configurable regularization
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- Separate aleatoric and epistemic uncertainty outputs
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- `evidential_uncertainty_sampling` and `combined_evidential_acquisition` functions
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- Comprehensive tests and example script
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- **Deep Ensembles** (`molax/models/ensemble.py`)
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- `DeepEnsemble` class with configurable number of members
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- Separate epistemic (model disagreement) and aleatoric (data noise) uncertainty
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- `ensemble_uncertainty_sampling` and `combined_ensemble_acquisition` functions
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- Training utilities for ensemble members
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- Feature roadmap documentation (`docs/roadmap.md`)
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### Changed
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- Migrated to jraph for efficient graph batching (~400x speedup)
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- Updated to Flax NNX API (0.12+) with `nnx.List` for layer collections
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---
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## [0.1.0] - 2025-01-15
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### Added
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- Initial release
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- `MolecularGCN` and `UncertaintyGCN` models
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- MC Dropout uncertainty estimation
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- Basic acquisition functions: `uncertainty_sampling`, `diversity_sampling`, `combined_acquisition`
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- ESOL dataset support
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- SMILES to jraph graph conversion utilities
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---
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[Unreleased]: https://github.com/HFooladi/molax/compare/v0.2.0...HEAD
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[0.2.0]: https://github.com/HFooladi/molax/compare/v0.1.0...v0.2.0
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[0.1.0]: https://github.com/HFooladi/molax/releases/tag/v0.1.0

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