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globus-labs

18 indexed repositories · View on GitHub

mof-generation-at-scale
Create new MOFs by combining generative AI and simulation on HPC

Python · 30 stars
FLoX-prototype
Python library for serverless Federated Learning experiments.

Python · 16 stars
hpc-bridge

Python · 8 stars
solvation-energy-ml
Predicting solvation energy using message-passing neural networks

Jupyter Notebook · 7 stars
correct

TypeScript · 6 stars
proxima
System for learning approximations for and replacing expensive function calls on-the-fly

Python · 5 stars
skluma-local-deploy
A file-level metadata extraction service that interfaces with zero cloud services.

Python · 4 stars
stopping-power-ml
Predicting radiation stopping power with machine learning

Jupyter Notebook · 4 stars
cascade
Fast and reliable dynamic simulations by concurrently learning, auditing, and using surrogates

Jupyter Notebook · 4 stars
summer-2022
Summer Student repo for 2022

HTML · 2 stars
globus-labs.github.io
Globus Labs Website

JavaScript · 2 stars
stopping-bayesian-optimization
Exploring quantitative metrics for when to stop Bayesian optimization

Jupyter Notebook · 1 star
battery-data-augmentation
Exploring how to create synthetic battery life training data

Jupyter Notebook · 1 star
multimodal-ldrd
Collaboration on using multi-modal imaging, AI, and modeling to study liquid structure

Jupyter Notebook · 0 stars
molecular-design-at-scale
Tutorial for multi-objective active learning on HPC

Jupyter Notebook · 0 stars
redox-ai-webapp
Designing redoxmers from a web browser

Python · 0 stars
faster-molecular-hessians
Reduce the amount of computation needed for Hessians using machine learning

Jupyter Notebook · 0 stars
group-website
accelerate team website

HTML · 0 stars

Open All

Numpy umath_tests should not be imported >= Python 3.5. Open

globus-labs/skluma-local-deploy#1 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
String conversion of min and max changes inferred field type Open

globus-labs/skluma-local-deploy#2 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Switch to Using Interpolators from TFProbability Open

globus-labs/multimodal-ldrd#3 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
SQLite Data Store Open

enhancement

globus-labs/proxima#1 · 1 comment · 0 reactions · 1 assignee · Indexed Sep 16, 2026
Initial Draft of Development Docs Open

documentation

globus-labs/proxima#2 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Implement Unit Tests Open

good first issue

globus-labs/proxima#3 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Consider format of return values from data adapters Open

question

globus-labs/proxima#4 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Weight-Space Views? Open

globus-labs/stopping-bayesian-optimization#1 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add more detail to repository structure Open

globus-labs/solvation-energy-ml#2 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Link to Foundry dataset Open

globus-labs/solvation-energy-ml#3 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add your tagline Open

enhancement

globus-labs/summer-2022#6 · 0 comments · 0 reactions · 4 assignees · Indexed Sep 16, 2026
Remove the bootstrap components you don't want to keep Open

enhancement

globus-labs/summer-2022#7 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add a projects section to your page Open

enhancement

globus-labs/summer-2022#8 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Final Page Updates Open

globus-labs/summer-2022#12 · 0 comments · 0 reactions · 4 assignees · Indexed Sep 16, 2026
IE calculations Open

globus-labs/molecular-design-at-scale#1 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Adding warning messages for different failures Open

globus-labs/redox-ai-webapp#2 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add screen for similar molecules Open

globus-labs/redox-ai-webapp#3 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add in screening and property prediction for redox potentials Open

globus-labs/redox-ai-webapp#4 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Identify a few simple properties to include from RDKit Open

globus-labs/redox-ai-webapp#6 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add support for PyTorch Open

enhancement

globus-labs/FLoX-prototype#15 · 4 comments · 0 reactions · 1 assignee · Indexed Sep 16, 2026
Enhance privacy preservation Open

enhancement

globus-labs/FLoX-prototype#17 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add support for local config Open

enhancement

globus-labs/FLoX-prototype#18 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add/test compatibility for versions of Tensorflow Open

enhancement

globus-labs/FLoX-prototype#19 · 0 comments · 0 reactions · 1 assignee · Indexed Sep 16, 2026
Create a test suite Open

enhancement

globus-labs/FLoX-prototype#20 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Refactoring the server-client logic with OOP Open

enhancement

globus-labs/FLoX-prototype#23 · 3 comments · 0 reactions · 1 assignee · Indexed Sep 16, 2026
when executor_type="funcx" failing with ValueError: The tasks queue is empty, no tasks were submitted for training! Open

globus-labs/FLoX-prototype#39 · 4 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Long term: Drop data from specific cycles, fill with augmentation Open

globus-labs/battery-data-augmentation#1 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Use Dscribe's MBTR derivatives to accelerate hessian computation Open

globus-labs/faster-molecular-hessians#10 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Make sure we clean out the notebooks before commiting Open

globus-labs/faster-molecular-hessians#18 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Explore fitting lower-energy molecules more accurately Open

globus-labs/faster-molecular-hessians#21 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Explore saddle points Open

globus-labs/faster-molecular-hessians#24 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Use pVPT2 for assessing anharmonic terms Open

globus-labs/faster-molecular-hessians#41 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Design Logo Open

globus-labs/group-website#1 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Website Updates Open

globus-labs/group-website#2 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add in a test if the projectile stops with only Coulomb interactions Open

globus-labs/stopping-power-ml#4 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Scale supercell according to to system size Open

simulation

globus-labs/mof-generation-at-scale#26 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add scoring functions based on graph networks which predict storage capacity Open

scoring steering

globus-labs/mof-generation-at-scale#59 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Load data onto device memory incrementally Open

difflinker

globus-labs/mof-generation-at-scale#85 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Adjust How We Pick which Ligand to Generate On-the-Fly Open

enhancement steering

globus-labs/mof-generation-at-scale#92 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Diagnose why multi-gpu training fails above 3k entires Open

difflinker

globus-labs/mof-generation-at-scale#126 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Increase the Number of LAMMPS per GPU Open

scaling

globus-labs/mof-generation-at-scale#127 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Increase the number of MPI ranks per GPU for CP2K Open

scaling

globus-labs/mof-generation-at-scale#128 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Do not hard code generation batch size Open

difflinker

globus-labs/mof-generation-at-scale#136 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Make it possible to turn off DFT Open

steering

globus-labs/mof-generation-at-scale#140 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Simplify/document pathway to changing MOF Framework Open

science

globus-labs/mof-generation-at-scale#149 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Add restartable flag Open

science

globus-labs/mof-generation-at-scale#155 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Build a container for MOFA releases Open

globus-labs/mof-generation-at-scale#160 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Set up vLLM on Aurora Open

llms

globus-labs/mof-generation-at-scale#167 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Remove torch dependency from `model.py` Open

difflinker

globus-labs/mof-generation-at-scale#168 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 16, 2026
Switch us to DDP Training on Aurora Open

difflinker scaling

globus-labs/mof-generation-at-scale#170 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 16, 2026

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