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Commits on Dec 8, 2021

• Merge pull request #1 from yjchoe/tf2

  

  Kiet Nguyen

  authored
  2d993ba

• ** Enabled reading xyz format with properties for training

  

  nguyenka

  committed
  7eb0bac

• Add/update new training parameters (decay_rate, decay_steps, & ShareWeights)

  yjchoe

  committed
  a39c149

Commits on Sep 23, 2021

• Add option to share BPNN weights

  yjchoe

  committed
  b9bcd4e

Commits on Sep 21, 2021

• Add BPNN implementation in tf.keras (tested on tf2 eager)

  yjchoe

  committed
  b212ea2

• Make randomization & neighbor computation optional in TensorMolData_BP_Direct_EandG_Release

  yjchoe

  committed
  74f65ac

Commits on Jul 19, 2021

• ** TF2 updates

  nguyenka

  committed
  af4f955

Commits on Feb 26, 2021

• * G09DFT to DFT calculations and various output changes

  nguyenka

  committed
  062145f

Commits on Mar 30, 2018

• Merge pull request jparkhill#29 from PaoloBenigni/master

  jparkhill

  authored
  d52104d

• left over

  PaoloBenigni

  committed
  ea9d7a8

• Fixed headers for imports.

  PaoloBenigni

  committed
  75cced6

• Fixed tabs

  PaoloBenigni

  committed
  f0e0848

Commits on Mar 29, 2018

• Update README.md

  jparkhill

  authored
  76d1004

• Merge pull request jparkhill#28 from PaoloBenigni/master

  jparkhill

  authored
  3756d4d

• added missing sys imports

  PaoloBenigni

  committed
  ac22be9

Commits on Mar 6, 2018

• Fixed TF1.6 compatibility.

  jparkhill

  authored
  dcd67c9

Commits on Mar 2, 2018

• fix cPickle

  kunkinger

  committed
  68ef248

Commits on Mar 1, 2018

• Evaluation for set

  kunkinger

  committed
  3fc8b9d

Commits on Feb 16, 2018

• Update README.md

  jparkhill

  authored
  9dea432

Commits on Feb 10, 2018

• Merge branch 'master' of https://github.com/jparkhill/TensorMol

  kunkinger

  committed
  aef49a6

• fix Sets rename

  kunkinger

  committed
  a44fcf1

Commits on Feb 2, 2018

• prepare to train

  jeherr

  committed
  b6d007c

Commits on Jan 31, 2018

• Merge branch 'master' of https://github.com/jparkhill/TensorMol

  jeherr

  committed
  3cac56b

• merge

  jeherr

  committed
  437c918

Commits on Jan 30, 2018

• Progress on quadrupoles. Also fixed Parckhill's name.

  rykermcintyre

  committed
  01e1999

Commits on Jan 29, 2018

• Merge branch 'master' of https://github.com/jparkhill/TensorMol

  jeherr

  committed
  1aa39ed

• minor fixes, naming shorter

  jeherr

  committed
  3e4b06a

Commits on Jan 28, 2018

• Added reaction web job.

  jparkhill

  committed
  f5e02e0

Commits on Jan 27, 2018

• Ten configurations per minute or more!

  jparkhill

  committed
  e8836ad

• Metaopt

  jparkhill

  committed
  086e78d

• Merge branch 'master' of https://github.com/jparkhill/TensorMol

  jparkhill

  committed
  69aba14

• Metadynamics optimization for configuration search.... Testing...

  jparkhill

  committed
  1c974ea

Commits on Jan 23, 2018

• Updated quadrupoles, made mini water_aug data

  rykermcintyre

  committed
  69a27a4

• Merge

  rykermcintyre

  committed
  1451e25

Commits on Jan 17, 2018

• Merge branch 'master' of https://github.com/jparkhill/TensorMol

  jeherr

  committed
  b2ce869

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