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Torch Model#253

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M-R-Schaefer wants to merge 61 commits intodevapax-hub/apax:devfrom torchapax-hub/apax:torchCopy head branch name to clipboard

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Commits

Commits on Dec 29, 2023

• added multi backend implementation of most used ops

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• use ops in activvation.py

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• switched to backend agnostic basis function impls

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Commits on Jan 2, 2024

• added multi backend einsum

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• added todo

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• sketch of multi backend gm descriptor

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Commits on Feb 26, 2024

• Merge branch 'dev' into torch

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Commits on Mar 27, 2024

• Merge branch 'dev' into torch

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Commits on Apr 2, 2024

• restructured NN submodules for multi backend

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• implemented NTK linear

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• added inverse softplus to activations

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• switch to backend agnostic activations in empirical

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• implemented atomistic readout

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• implemented scale shift layer

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• method name typos

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• implemented torch descriptor

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Commits on Apr 3, 2024

• implemented atomistic torch model

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• linting

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• sketch of energy model

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• Merge branch 'dev' into torch

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• sketch of derivative model and builder

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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Commits on Apr 8, 2024

• Merge branch 'dev' into torch

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• [pre-commit.ci] auto fixes from pre-commit.com hooks

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• sketch of displacement function

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• Merge branch 'torch' of https://github.com/apax-hub/apax into torch

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• added torch dependency

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• poetry update

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• renamed torch modules to avoid name clash

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• fixed various semantic errors

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Commits on Apr 9, 2024

• first working torch model

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Commits on Apr 10, 2024

• debug

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Commits on Apr 17, 2024

• Merge branch 'torch' of https://github.com/apax-hub/apax into torch

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Commits on Apr 18, 2024

• first working torch model export

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Commits on Apr 20, 2024

• moved torchmodel to selfcontained impl

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Commits on Apr 25, 2024

• added back original jax layers

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• missing file

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Commits on Apr 26, 2024

• removed multi backend jax impl

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• implemented initialization from jax weights for linear and atomistic readout

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• integration tests for torch layers

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• added back old model builder

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• moved integration tests

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• fixed torch layers to reproduce jax results

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Commits on Apr 29, 2024

• completed integration tests

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• fixed ncontr train config

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  e49b523

• added torch ase calculator

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  c15ba8b

• Merge branch 'dev' into torch

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  9c191b7

• poetry update

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  07cace9

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Commits on May 15, 2024

• implemented neighborlist reuse in ase calc

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  c77cce2

• removed unused ops module

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• linting

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  2de9bd0

• removed unused torch builder

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  4ebd04d

• fixed vectorized readout model. implemented pbc calculation

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  31454da

• added torchscript compatible scatter add implementation

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  d88df67

• update import path

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  320b03f

• fixed tests, made torch model compatible with pbc

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• linting

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