materialsvirtuallab/megnet

Issues

• Documentation, functionality help

  #258 opened 2 years ago by hududed
  1

• Reproduce the result in "Graph Networks as a Universal Machine Learning"

  #252 opened 2 years ago by zjuKeLiu
  1

• Superconducting Critical temperature model

  #212 opened 2 years ago by marcoloco23
  1

• code in pytorch?

  #349 opened 2 years ago by kdmsit
  3

• ImportError: cannot import name 'ReduceLRUponNan' from 'megnet.callbacks' in multifidelity/train.py

  #386 opened 2 years ago by okunoyukihiro2
  0

• Review request for disordered structure example

  #385 opened 2 years ago by resnant
  2

• Return history of the model using .train_from_graphs

  #359 opened 2 years ago by dembart
  1

• Web App

  #371 opened 2 years ago by alishbaimran
  2

• Web App Access

  #372 opened 2 years ago by alishbaimran
  1

• List index out of range while training the NN

  #370 opened 2 years ago by FranK1308
  0

• Unable to understand the shape of the target/output tensor for example in "Customized Graph Network Models"

  #369 opened 2 years ago by yudhajitp
  0

• Breaking up a big molecule into two parts; making predictions from graphs of the two separate "molecular" parts

  #368 opened 2 years ago by yudhajitp
  0

• Using megnet for systems having atoms apart from "H", "C", "N", "O", "F"

  #360 opened 2 years ago by yudhajitp
  4

• REST query returned with error status code 403.

  #293 opened 3 years ago by Yuxing0926
  2

• Impossible to do classification training (ValueError)

  #276 opened 3 years ago by LuciusV
  2

• Problem with load molecule data from ase

  #354 opened 3 years ago by dimka11
  4

• how does megnet paper address possible data leakage

  #355 opened 3 years ago by sp8rks
  1

• Can MEGNet be made end-to-end differentiable wrt atomic positions of atoms?

  #301 opened 3 years ago by CompRhys
  8

• Multi-output Regression

  #313 opened 3 years ago by Pravanop
  4

• Preprocessed QM9 dataset

  #247 opened 4 years ago by yuanqidu
  9

• unlockNN module for uncertainty quantification of MEGNet

  #338 opened 3 years ago by sgbaird
  5

• installation issue (RDKit and openbabel must be installed)

  #332 opened 3 years ago by heliogabale
  3

• Might be nice to see MEGNet on matbench

  #333 opened 3 years ago by sgbaird
  7

• Multi classification task

  #322 opened 3 years ago by heniar
  5

• could you please provide an example to predict disordered structure?

  #317 opened 3 years ago by liuxiaotong15
  12

• import pybel error

  #306 opened 3 years ago by GalaxyRover59
  1

• is there a parameter to have a validation before training?

  #288 opened 3 years ago by liuxiaotong15
  2

• copy layers error?

  #286 opened 3 years ago by tony-dd
  7

• Train the model for customised train-test split

  #281 opened 3 years ago by kdmsit
  4

• Specie references in megnet causes attribute errors when calling `predict_structure`

  #270 opened 3 years ago by CompRhys
  2

• Model saving issues in JSON file format

  #259 opened 4 years ago by eahn7
  2

• Training with global state

  #188 opened 4 years ago by Nokimann
  2

• Data set process

  #237 opened 4 years ago by zjuKeLiu
  5

• Is there a way to remove this warning -

  #233 opened 4 years ago by VIGNESHinZONE
  5

• Tensorflow version compability

  #236 opened 4 years ago by bransom960
  2

• Atomic embeddings for QM9 models

  #226 opened 4 years ago by araquejc
  6

• ReduceLRUponNan Callback causes tensorflow.python.framework.errors_impl.FailedPreconditionError

  #220 opened 4 years ago by a-ws-m
  3

• Training with save_checkpoint=True disables validation metrics logging

  #214 opened 4 years ago by a-ws-m
  1

• Type Error while Training a new MEGNetModel from structures

  #200 opened 4 years ago by kdmsit
  9

• Getting atomistic forces

  #170 opened 4 years ago by jstoppelman
  2

• Early stopping only works when save_checkpoint set True

  #189 opened 4 years ago by Nokimann
  1

• is it possible to predict many molecules at same time?

  #178 opened 4 years ago by liuxiaotong15
  2

• how to set learning rate decay?

  #177 opened 4 years ago by liuxiaotong15
  3

• Dependabot couldn't authenticate with https://pypi.python.org/simple/

  #171 opened 4 years ago by dependabot-preview
  0

• predict_structure only producing first target when ntargets=2

  #163 opened 4 years ago by Ash-Pera
  3

• predict_structure triggering retracing

  #161 opened 4 years ago by Ash-Pera
  2

• Suggestion for improvement in default parameter

  #157 opened 4 years ago by googhgoo
  2

• loss is Nan

  #123 opened 5 years ago by rookiecoder-chen
  3

• Hardcoded reading of json as opposed to hdf5

  #125 opened 5 years ago by Andrew-S-Rosen
  2

• What to do with negative values of Bulk Modulus and Shear Modulus?

  #124 opened 5 years ago by ysharshit
  3