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Commits on Sep 5, 2022

• fix installation

  

  wwang2

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• try github actions

  

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Commits on Sep 4, 2022

• try linting run_lj.py

  

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Commits on Aug 31, 2022

• install instructions

  

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Commits on Aug 30, 2022

• update torchspline

  

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• drop sigopt import

  

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• add requirements

  

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• update setup.py

  

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• update

  

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• format code block

  

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• first commit for readme

  

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Commits on Aug 29, 2022

• bring up some files

  

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Commits on Aug 25, 2022

• Merge pull request #4 from torchmd/pair

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• bring up some files

  

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Commits on Aug 24, 2022

• Merge pull request #3 from torchmd/pair

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• merge

  

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  61a1863

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• update learning settings

  

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Commits on Mar 22, 2022

• more rdf bins

  

  wwang2

  committed
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• skip mroe frames

  

  wwang2

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• finer bins

  

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Commits on Mar 19, 2022

• tab potential

  

  wwang2

  committed
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• new loss function

  

  wwang2

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Commits on Mar 9, 2022

• width to 0.15

  

  wwang2

  committed
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• add pretraining

  

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Commits on Mar 8, 2022

• make width trainable

  

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  committed
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Commits on Mar 4, 2022

• save pair for each temp

  

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  committed
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Commits on Feb 22, 2022

• update cutoff

  

  wwang2

  committed
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• update water params

  

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  committed
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Commits on Feb 21, 2022

• water_spce

  

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• add spce data

  

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Commits on Feb 18, 2022

• use smeared MLP

  

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  committed
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• add entropy term. thanks Zhenghao

  

  wwang2

  committed
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Commits on Feb 17, 2022

• add Tpairpotential

  

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  committed
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• option for tpair

  

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Commits on Feb 14, 2022

• change mass back

  

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