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LBANN / lbann Public

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LBANN Implementation of DPMNN on CSD-10K Data#2361

Open

szaman19 wants to merge 8 commits intoLBANN:v1.x-developLBANN/lbann:v1.x-developfrom

szaman19:FLASK-MPNNszaman19/lbann:FLASK-MPNNCopy head branch name to clipboard

Conversation Commits8 (8)Checks Files changed

Open

LBANN Implementation of DPMNN on CSD-10K Data#2361
szaman19 wants to merge 8 commits intoLBANN:v1.x-developfrom
szaman19:FLASK-MPNN

Commits

Commits on Oct 23, 2023

Adding lbann impl files for d-MPNN model on 10K-CSD data
szaman19
committed
- Fix MPN model scatter gathers dimensions
szaman19
committed
Add readout layers
szaman19
committed
Added training and datareader funcs
szaman19
committed
Add test time output dump callback
szaman19
committed

Commits on Oct 30, 2023

Running MPN on Lassen
szaman19
committed
Add data helper file that converts chemprop data to lbann data
szaman19
committed

Commits on Dec 4, 2023

Added some documentation for model and training files
szaman19
committed

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