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globus-labs
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mof-generation-at-scale
Create new MOFs by combining generative AI and simulation on HPC
MIT License
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Add more configuration for training and test on Polaris
#90
WardLT
closed
8 months ago
1
Williamyxl local test
#89
williamyxl
closed
8 months ago
1
Fix prompt
#88
williamyxl
closed
8 months ago
0
Update and rename template_pyridine_pyridine_prompt.yml to template_p…
#87
williamyxl
closed
8 months ago
0
New prompts usage
#86
williamyxl
closed
8 months ago
1
Load data onto device memory incrementally
#85
WardLT
opened
8 months ago
0
Pass ligand descriptions rather than MOFs during training
#84
WardLT
opened
8 months ago
0
Add files via upload
#83
williamyxl
closed
8 months ago
0
Add files via upload
#82
williamyxl
closed
8 months ago
0
Add retraining DiffLinker to the workflow
#81
WardLT
closed
8 months ago
0
Allow unlimited simulation budget
#80
WardLT
opened
8 months ago
0
Cache loading difflinker into memory for inference
#79
WardLT
closed
8 months ago
1
Add proxystore into the workflow
#78
WardLT
closed
7 months ago
0
Make the number of GPUs for inference, training adjustable
#77
WardLT
closed
8 months ago
0
Add files via upload
#76
williamyxl
closed
8 months ago
1
Port whole workflow to sunspot
#75
WardLT
closed
8 months ago
1
Fix C#N for COO swap in ligands with large prompts
#74
WardLT
closed
8 months ago
0
Add interface for CP2K computations
#73
WardLT
closed
8 months ago
0
Retraining for mof datasets
#72
danielgrzenda
closed
8 months ago
0
Add environment and component tests on Sunspot
#71
WardLT
closed
8 months ago
1
Increase the size of prompts
#70
WardLT
closed
8 months ago
1
Vary size of molecule during generation
#69
WardLT
opened
8 months ago
1
Add files via upload
#68
williamyxl
closed
8 months ago
0
Use the size prediction GNN
#67
WardLT
opened
8 months ago
0
Create test_generator_with_ckpt.py
#66
hyunp2
closed
8 months ago
0
Update test_generator.py
#65
hyunp2
closed
8 months ago
0
Average strain over last half of the trajectory
#64
WardLT
closed
8 months ago
0
Use the last structure in trajectory
#63
WardLT
closed
8 months ago
1
Update base.py
#62
williamyxl
closed
8 months ago
1
Update Aurora/Sunspot environment
#61
gpauloski
closed
8 months ago
2
Catching up
#60
nathaniel-hudson
closed
8 months ago
0
Add scoring functions based on graph networks which predict storage capacity
#59
WardLT
opened
8 months ago
0
Store MOF data on disk using MongoDB
#58
WardLT
closed
8 months ago
0
Increase the size of MOF generation backlog
#57
WardLT
closed
8 months ago
1
Switch to using LAMMPS GPU Package
#56
WardLT
closed
8 months ago
1
Update README.md
#55
williamyxl
closed
8 months ago
0
Stream generated ligands back to Thinker
#54
WardLT
closed
8 months ago
1
Distribute task processing across nodes
#53
WardLT
closed
8 months ago
2
Port Colmena application to Polaris
#52
WardLT
closed
9 months ago
1
Add test for generation step
#51
WardLT
closed
9 months ago
1
Start the parallel workflow
#50
WardLT
closed
9 months ago
1
Fix MD within the serial example
#49
WardLT
closed
9 months ago
1
swap COO for CN + constrained Optimization + env file fix on CUDA
#48
williamyxl
closed
9 months ago
1
Update generator.py
#47
hyunp2
closed
10 months ago
1
Scale the distance between anchor groups based on the number of atoms
#46
WardLT
closed
8 months ago
1
Update model.py
#45
williamyxl
closed
10 months ago
2
Have the template return connecting atom IDs
#44
WardLT
closed
10 months ago
0
Infer hydrogens
#43
williamyxl
closed
10 months ago
1
Add hydrogens to backbones generated by DiffLinker
#42
WardLT
closed
10 months ago
2
Infer Hydrogen Locations from DiffLinker XYZs
#41
WardLT
closed
10 months ago
0
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