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Commits on Jan 5, 2025

• Simplify casting base layer. Inputs are ignored for ragged inputs.

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Commits on May 6, 2024

• updated tree requirement.

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• updated tensorflow requirement.

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Commits on May 3, 2024

• Updated training results

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Commits on Mar 27, 2024

• Updated pyxtal dependency

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• Updated pyxtal dependency

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Commits on Mar 25, 2024

• Updated training results

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Commits on Feb 28, 2024

• Fix removing padded atoms in train_force.py

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Commits on Feb 27, 2024

• upgrade to dev 4.0.2

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• updated changelog.md

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• updated docs.

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• added benchmark results. Fixed bug in loader.

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Commits on Feb 26, 2024

• rename notebook

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• Updated requirements and changelog.md. Added notebook and fix typo in name.

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• Fix jax mean for 0 counts. Added BatchNorm for padded disjoint. Upgraded keras requirements.

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• Fix jax mean for 0 counts.

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Commits on Feb 24, 2024

• Reenable forces for jax. Fixed little typo.

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• Reenable forces for jax. Fixed little typo.

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Commits on Feb 23, 2024

• Forces for jax are still not working. Removed it again.

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Commits on Feb 21, 2024

• Fix Nan gradients in Force model with padded_disjoint representaiton

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• updated notebooks fix GNNExplain changes for pytorch in latest keras release. Added jax for forcemodel.

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Commits on Feb 20, 2024

• set seed.

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• update notebooks. extend hdnnp2nd

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Commits on Feb 19, 2024

• added `safe_scatter_max_min_to_zero` parameters and simple ragged support for forces and metrics.

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• removed unused layers for fully model built to prevent errors in new pytorch trainer.

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Commits on Feb 18, 2024

• adaoted hyperparamter for change in activation serialization.

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Commits on Feb 17, 2024

• add training results

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• First fix for change in activation serialization in keras 3.0.2.

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Commits on Feb 14, 2024

• remove noqa comment in models. Updated setup.py

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Commits on Feb 13, 2024

• change setup dependencies

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• change setup dependencies

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• change setup dependencies

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• change setup dependencies

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• change setup dependencies

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Commits on Feb 12, 2024

• fix hyperparemeter for benchmark training and added benchmark results.

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