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QM-ActiveLearning-Paper
QM-ActiveLearning-Paper PublicMachine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials" paper
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DopedCat
DopedCat PublicPython code for doped catalyst surface generation based on CatKit and Atomic Simulation Environment
Python
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molecular-design-at-scale
molecular-design-at-scale PublicForked from globus-labs/molecular-design-at-scale
Tutorial for multi-objective active learning on HPC
Jupyter Notebook
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MatDeepLearn
MatDeepLearn PublicForked from Fung-Lab/MatDeepLearn
MatDeepLearn, package for graph neural networks in materials chemistry
Python
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ExaMol
ExaMol PublicForked from exalearn/ExaMol
Designing new molecules as fast as possible with AI and simulation
Python
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