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gasteigerjo
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dimenet
DimeNet and DimeNet++ models, as proposed in "Directional Message Passing for Molecular Graphs" (ICLR 2020) and "Fast and Uncertainty-Aware Directional Message Passing for Non-Equilibrium Molecules" (NeurIPS-W 2020)
https://www.daml.in.tum.de/dimenet
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Reason for the linear weight twice
#31
Nokimann
closed
7 months ago
1
incorporating Dimenet++ intio Lammps
#30
XinjianOUYANG
closed
1 year ago
1
Coll dataset units
#29
spozdn
closed
1 year ago
2
The link to COLL dataset is not working
#28
waqarahmed89
closed
1 year ago
1
GPU training problem
#27
LingsparkQ
closed
1 year ago
1
Reimplementation in graph mode using TF1
#26
Jagyan
closed
2 years ago
1
How to plt the image
#25
anny0316
closed
2 years ago
4
One-off error in QM9 data?
#24
tothemoonandback27
closed
1 year ago
1
Would love to see a matbench submission for DimeNet++
#23
sgbaird
opened
2 years ago
1
Creation of Custom Dataset-OMDB
#22
aydinmirac
closed
2 years ago
1
Detail property values in QM9
#21
Nokimann
closed
2 years ago
2
RBF / SBF Known Issue
#20
genesis-jamin
closed
3 years ago
1
Are loss values scaled?
#19
genesis-jamin
closed
3 years ago
1
How can we train dimenet on MD17? Any tutorial?
#18
Frank-LIU-520
closed
3 years ago
1
Questions w.r.t MD17
#17
thu-wangz17
closed
3 years ago
5
How many learning parameters does the pre-trained DimeNet++ model have?
#16
qikuizhu
closed
3 years ago
1
How can I extract the final layer (vector) of the pre-trained DimeNet?
#15
qikuizhu
closed
3 years ago
2
How did you make the diagrams?
#14
sgbaird
closed
3 years ago
1
Prediction of H2 using the pre-trained DimeNet++ model
#13
qikuizhu
closed
3 years ago
1
Training time
#12
xnuohz
closed
3 years ago
1
questions about qm9
#11
xnuohz
closed
3 years ago
1
MD17 training problem
#10
Frank-LIU-520
closed
4 years ago
1
Question about the Calculation of Angles
#9
zetayue
closed
4 years ago
4
Recomputing rbf and sbf each pass could memoization/caching speed up code?
#8
CompRhys
closed
4 years ago
1
Periodic DimeNet
#7
pfebrer
closed
4 years ago
7
Request for a pretrained model
#6
AnirudhDagar
closed
4 years ago
2
KeyError: 'ceil'
#5
aksham-mahajan
closed
4 years ago
1
[Notice] PyTorch version
#4
akirasosa
closed
4 years ago
1
each single target
#3
CODE-SUBMIT
closed
4 years ago
2
QM9
#2
CODE-SUBMIT
closed
4 years ago
2
how can I processed the original qm9.csv into the qm9_ev.npz ?
#1
Dinxin
closed
4 years ago
1