Molecule generation model (GeoDiff) - #54

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natolambert wants to merge 27 commits into

mainfrom

Commits on Oct 3, 2022

create filestructure for science application
natolambert
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f405837
rebase molecule gen
natolambert
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e4a2ddf
make style
natolambert
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71753ef
add property to self in init for colab
natolambert
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9064eda
small fix to types in forward()
natolambert
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7c15d6b
rebase main, small updates
natolambert
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120af84
add helper function to trim colab
natolambert
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9dd023a
remove unused code
natolambert
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2d1f748
clean API for colab
natolambert
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a4513e2
remove unused code
natolambert
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ce71e2f
weird rebase
natolambert
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3865892
tests pass
natolambert
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127f72a
make style and fix-copies
natolambert
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2f0ac21
rename model and file
natolambert
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25ec89d
update API, update tests, rename class
natolambert
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79f25d6
clean model & tests
natolambert
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7a85d04
add checking for imports
natolambert
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a90d1be
minor formatting nit
natolambert
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4d23976
add attribution of original codebase
natolambert
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506eb3c
style and readibility improvements
natolambert
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4d158a3
fixes post large rebase
natolambert
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7e73190
fix tests
natolambert
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682eb47
Merge remote-tracking branch 'origin/main' into molecule_gen
natolambert
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77569dc
make quality and style
natolambert
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2ef3727
only import moleculegnn when ready
natolambert
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47af5ce
fix torch_geometric check
natolambert
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f5f2576
remove dummy tranformers objects
natolambert
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104ec26