gasteigerjo/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)
PythonNOASSERTION
Issues
- 1
Reason for the linear weight twice
#31 opened by Nokimann - 1
One-off error in QM9 data?
#24 opened by tothemoonandback27 - 1
incorporating Dimenet++ intio Lammps
#30 opened by XinjianOUYANG - 2
Coll dataset units
#29 opened by spozdn - 1
GPU training problem
#27 opened by LingsparkQ - 1
The link to COLL dataset is not working
#28 opened by waqarahmed89 - 1
Reimplementation in graph mode using TF1
#26 opened by Jagyan - 4
How to plt the image
#25 opened by anny0316 - 1
- 1
Creation of Custom Dataset-OMDB
#22 opened by aydinmirac - 2
Detail property values in QM9
#21 opened by Nokimann - 1
RBF / SBF Known Issue
#20 opened by genesis-jamin - 1
Are loss values scaled?
#19 opened by genesis-jamin - 1
- 5
Questions w.r.t MD17
#17 opened by thu-wangz17 - 1
- 2
- 1
How did you make the diagrams?
#14 opened by sgbaird - 1
- 1
Training time
#12 opened by xnuohz - 1
questions about qm9
#11 opened by xnuohz - 4
Question about the Calculation of Angles
#9 opened by zetayue - 1
MD17 training problem
#10 opened by Frank-LIU-520 - 7
Periodic DimeNet
#7 opened by pfebrer - 1
- 2
Request for a pretrained model
#6 opened by AnirudhDagar - 1
[Notice] PyTorch version
#4 opened by akirasosa - 1
KeyError: 'ceil'
#5 opened by aksham-mahajan - 2
each single target
#3 opened by CODE-SUBMIT - 2
QM9
#2 opened by CODE-SUBMIT - 1