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Commits on Jun 8, 2021

• Adjust size checks

  PhilippThoelke

  committed
  46df7cb

• Add check for negative split size

  PhilippThoelke

  committed
  8e5c73d

Commits on May 26, 2021

• Allow integer data split sizes

  PhilippThoelke

  committed
  5e034a2

Commits on May 21, 2021

• Optimizations for lower cutoff

  PhilippThoelke

  committed
  d6516af

Commits on May 20, 2021

• Move model to correct device when loading

  PhilippThoelke

  committed
  3685c18

Commits on May 19, 2021

• Add pretrained graph network

  PhilippThoelke

  committed
  940193b

• Change EMA initialization

  PhilippThoelke

  committed
  cd6bc5b

Commits on May 18, 2021

• Fix gaussian expansion dimensions

  PhilippThoelke

  committed
  b8ed694

• Merge pull request torchmd#20 from compsciencelab/nested_model

  Show description for 3b00684
  giadefa

  authored
  3b00684

• Create prior model outside of the dataset

  PhilippThoelke

  committed
  51d919c

• Add exponential smoothing for forces

  PhilippThoelke

  committed
  e459d04

Commits on May 17, 2021

• Merge branch 'main' into nested_model

  PhilippThoelke

  committed
  513ec5d

• Small fix

  PhilippThoelke

  committed
  331c560

• Reconstruct priors from args

  PhilippThoelke

  committed
  0172529

• Fix model loading

  PhilippThoelke

  committed
  c2dfdf8

• Allow custom prior models

  PhilippThoelke

  committed
  19eb98b

• Implement exponential smoothing

  PhilippThoelke

  committed
  0814eda

Commits on May 14, 2021

• Include version in setup.py

  PhilippThoelke

  committed
  0576a25

• Add missing import

  PhilippThoelke

  committed
  96501a2

• Formatting

  PhilippThoelke

  committed
  a74005d

• Clean up

  PhilippThoelke

  committed
  8f5bfd7

Commits on May 13, 2021

• Fix multi head attention

  PhilippThoelke

  committed
  bbcb480

• Reset parameters initially

  PhilippThoelke

  committed
  a8fb9b5

• Fix issue with atomref application

  PhilippThoelke

  committed
  18fb9be

• Clean up imports

  PhilippThoelke

  committed
  0979ef5

• Move some model functionality into nested wrappers

  PhilippThoelke

  committed
  664a5d3

• Merge pull request torchmd#17 from compsciencelab/datamodule

  Show description for 62d1bcb
  giadefa

  authored
  62d1bcb

Commits on May 12, 2021

• Add comments

  PhilippThoelke

  committed
  3196f1b

• Move data processing into a lightning data module

  PhilippThoelke

  committed
  1976dac

Commits on May 11, 2021

• Update README.md

  PhilippThoelke

  committed
  b5697f9

• Include num nodes in DDPPlugin

  PhilippThoelke

  committed
  af5bd31

• Update README.md

  PhilippThoelke

  authored
  6f3b601

Commits on May 10, 2021

• Add weights to MD17 example

  PhilippThoelke

  committed
  87bea21

• Log loss_y and loss_dy separately if both present

  PhilippThoelke

  committed
  53a8fbb

• Merge pull request torchmd#16 from compsciencelab/atomref

  Show description for a8e7f75
  PhilippThoelke

  authored
  a8e7f75

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