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jparkhill
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TensorMol
Tensorflow + Molecules = TensorMol
http://blogs.nd.edu/parkhillgroup
GNU General Public License v3.0
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getiing error while installing
#45
deleep225
opened
2 years ago
0
FileNotFoundError: [Errno 2] No such file or directory: './networks/Mol_water_mini_ANI1_Sym_Direct_fc_sqdiff_BP_Direct_EE_SymFunction_training_sample.tfm'
#44
sreecupb
opened
3 years ago
0
Fix installation warnings about header files
#43
AcylSilane
closed
3 years ago
0
Fixes and Cleanup for Test.py
#42
AcylSilane
closed
3 years ago
0
Cant figure out how to get TensorMol to work. (GOMP_4.0 not found?)
#41
xuwenshuo
opened
5 years ago
1
GOMP_4.0' not found
#40
xuwenshuo
closed
5 years ago
0
no longer developed?
#39
Nevensky
opened
5 years ago
1
InvalidArgumentError while running test.py
#38
nivedita104
closed
5 years ago
1
pip install error
#37
wangxr526
opened
5 years ago
0
Clear Instructions for Usage
#36
CPrescher
opened
5 years ago
0
bug in PeriodicForce
#35
mkrompiec
opened
5 years ago
3
bug in Periodic.py?
#34
mkrompiec
opened
5 years ago
1
MolEmb is missing
#33
amasunov
opened
6 years ago
0
installation is unsuccessful
#32
xuzhang5788
opened
6 years ago
10
Energy unit
#31
LiuTag
closed
6 years ago
2
Issue in angular symmetry functions
#30
stefdoerr
closed
6 years ago
12
Fixing some headers and samples
#29
PaoloBenigni
closed
6 years ago
1
added missing sys imports
#28
PaoloBenigni
closed
6 years ago
0
Issues with starting up:
#27
naturalabundance
closed
6 years ago
3
Errors while compiling on windows.
#26
PaoloBenigni
closed
6 years ago
7
Explanation of units in Tensormol 0.1 publication...
#25
Jussmith01
closed
6 years ago
3
Batchwise Evaluation of Chemspider Network
#24
Dom1L
closed
6 years ago
1
Vibrational Circular Dichroism.
#23
jparkhill
opened
6 years ago
0
Replace pickle with JSON
#22
jparkhill
opened
6 years ago
0
Incremental NL build
#21
jparkhill
opened
6 years ago
0
Tensor mol02
#20
jparkhill
closed
6 years ago
0
Cleanup RawEmbeddings and ElectrostaticsTF
#19
jparkhill
closed
6 years ago
1
Basis adaptor and Data Repository
#18
Dom1L
opened
6 years ago
1
fix indentation in TrainPrepare
#17
theavey
closed
6 years ago
1
Python 3 Support.
#16
jparkhill
closed
6 years ago
1
TFBehlerParinello: Dimension problems with tf_symmetry_functions
#15
stefdoerr
closed
6 years ago
11
correctly ignore blank lines in ReadXYZ
#14
theavey
closed
6 years ago
0
Tensorflow version requirement 1.1
#13
stefdoerr
closed
6 years ago
2
Training Code Example
#12
Dom1L
closed
6 years ago
4
Example Notebook does not work
#11
apahl
closed
6 years ago
2
fixes another TabError
#10
apahl
closed
6 years ago
1
Inconsistent use of tabs and spaces in indentation
#9
xiexr151e
closed
6 years ago
19
On sierra 10.12 need to modify the SH.hpp file in order to compile
#8
thegodone
closed
6 years ago
3
Clean up /networks.
#7
jparkhill
closed
6 years ago
2
Interface for TFManage.
#6
jparkhill
opened
6 years ago
1
Tutorials in Documentation
#5
jparkhill
opened
6 years ago
0
Unit Test framework.
#4
jparkhill
opened
6 years ago
1
United model
#3
jparkhill
closed
6 years ago
0
Periodic MD
#2
jparkhill
closed
6 years ago
1
Non-Equilibrium BIM-NN/Bond Potential
#1
jeherr
opened
6 years ago
0