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ai-project-template

Project layout for efficient AI for science

aj_python_utilies

balsam

High throughput workflows and automation for HPC

beatles

BEATLES: Bundle of Essential and Assistive Tools Library for Electronic Structure

bestpractices

Things that you should (and should not) do in your Materials Informatics research.

cgcnn

Crystal graph convolutional neural networks for predicting material properties.

cobol

Chemistry Oriented Bayesian Optimization Library

covid-drug-design

Code and analyses related to the ExaLearn drug design efforts

datascience

dft_utilies

flavonoidswithal

housing-price-data

ising-model-for-triangular-lattice

machine_learning_chemistry

matdeeplearn

MatDeepLearn, package for graph neural networks in materials chemistry

molecular-design-at-scale

Tutorial for multi-objective active learning on HPC

molgenerator

nfp

Keras layers for end-to-end learning with rdkit and pymatgen

qm-activelearning-paper

Machine learning code used in "Quantum Chemistry Informed Active Learning to Accelerate the Design and Discovery of Sustainable Energy Storage Materials" paper

rdkit_utility_functions

sdl_ai_workshop

The ALCF hosts a regular simulation, data, and learning workshop to help users scale their data science workflows. This workshop agenda repo focuses on AI capabilities at scale.

solvation-energy-ml

Predicting solvation energy using message-passing neural networks