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ORNL
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HydraGNN
Distributed PyTorch implementation of multi-headed graph convolutional neural networks
BSD 3-Clause "New" or "Revised" License
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gps v1
#308
ArCho48
closed
14 hours ago
0
Reformatting MACE
#307
RylieWeaver
closed
2 weeks ago
0
Fix pbc conv args Final Draft
#306
RylieWeaver
closed
1 week ago
1
Light refactor to improve development
#305
JustinBakerMath
closed
2 weeks ago
5
add a clean gfm inference example
#304
pzhanggit
closed
3 weeks ago
0
Fix pbc conv args (secondary method to compare) (draft)
#303
RylieWeaver
closed
2 weeks ago
0
Light refactor to enhance development
#302
JustinBakerMath
closed
3 weeks ago
2
Tweaking MACE for errors w/ some Hyperparameter configurations
#301
RylieWeaver
closed
2 weeks ago
0
Small fix PAINN Hanging Gradients
#300
RylieWeaver
closed
3 weeks ago
0
Fixing PBC conv_args (draft)
#299
RylieWeaver
closed
2 weeks ago
1
Small fix painn
#298
RylieWeaver
closed
3 weeks ago
0
Fix pbc conv args
#297
RylieWeaver
closed
3 weeks ago
1
Added `pos` Node Type for Diffusion Modeling Support in HydraGNN
#296
zachfox
opened
4 weeks ago
0
omat24 example
#295
allaffa
closed
1 week ago
2
incorporation of HIP-NN type convolutions
#294
lubbersnick
opened
1 month ago
0
Script to plot dataset histogram
#293
jychoi-hpc
closed
1 month ago
0
Fix a Typo
#292
RylieWeaver
closed
1 month ago
0
DimeNet Edge Features Functionality
#291
RylieWeaver
closed
1 month ago
0
fixed adios2 dataset class import in examples
#290
allaffa
closed
1 month ago
0
remove job submission script previously added by mistake
#289
allaffa
closed
1 month ago
1
fine-tuning implementation
#288
zachfox
closed
1 month ago
3
MACE
#287
RylieWeaver
closed
1 month ago
14
added positions for csv-to-adios pipeline
#286
zachfox
closed
1 month ago
0
Add Position Data to ADIOS-Formatted Molecular Dataset
#285
zachfox
closed
2 months ago
0
jarvis-dft example completed
#284
allaffa
opened
2 months ago
0
Forces test
#283
RylieWeaver
closed
2 months ago
0
Forces Tests
#282
RylieWeaver
closed
2 months ago
1
Alexandria add download bash script
#281
allaffa
closed
2 weeks ago
4
PNA Eq
#280
RylieWeaver
closed
1 month ago
0
Quick fix for adding CheckRemainingTime option
#279
jychoi-hpc
closed
2 months ago
0
Energy forces
#278
RylieWeaver
closed
2 months ago
13
random seed fixed at the beginning of each example python script
#277
allaffa
closed
2 months ago
1
Added omnistat support for individual job steps and HPO trials.
#276
ashwinma
opened
3 months ago
5
utils restructured in subfolders and removed unused imports
#275
allaffa
closed
1 month ago
7
Update deephyper runs
#274
jychoi-hpc
closed
3 months ago
0
Adding PAINNStack
#273
RylieWeaver
closed
1 month ago
6
Added data conversion scripts.
#272
frobnitzem
opened
3 months ago
3
Clintox dataset example
#271
kshitij-v-mehta
closed
3 months ago
2
add GaussianNLLLoss for UQ
#270
pzhanggit
closed
3 months ago
0
Energy linear regression
#269
jychoi-hpc
closed
3 months ago
6
Enhancement: Deepspeed Launch Template & Now Compatible with GPU Binding
#268
LemonAndRabbit
closed
4 months ago
0
Adding PNAPlus Stack
#267
RylieWeaver
closed
2 months ago
3
Cleaner way to fail if ADIOS is not installed. #205
#266
kshitij-v-mehta
closed
4 months ago
0
pickle5 dependency is no longer needed in setup.py
#265
Lance-Drane
closed
4 months ago
1
Enhancement: Enable Deepspeed-based Training in HydraGNN Codebase
#264
LemonAndRabbit
closed
4 months ago
14
Adding HYDRAGNN_MASTER_PORT
#263
jychoi-hpc
closed
4 months ago
0
Bug Fix: Preprocessing and Training with the OGB PCQM4Mv2 Dataset
#262
LemonAndRabbit
closed
4 months ago
0
Update deephyper node list util
#261
jychoi-hpc
closed
4 months ago
0
printing training, validation, and testing loss functions for each task
#260
allaffa
closed
5 months ago
0
energy and force added as attributes to data objects for qm7x dataset
#259
allaffa
closed
5 months ago
1
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