Pinned Repositories
conformers
Scripts to generate conformers using RDKit
2024-UChicago-AI-Science
Tutorials for the UChicago AI + Science Summer School 2024 (July 17, 2024)
Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
dotfiles
@dskoda's dotfiles
final-project-atomistic-uncertainty
https://6859-sp21.github.io/final-project-atomistic-uncertainty/
llnl.github.io
Public home for LLNL software catalog
quests
Quick Uncertainty and Entropy via STructural Similarity
Zeolites-AMD
Data and code to reproduce the article: "Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances"
Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
mkite_core
Core functions for mkite
dskoda's Repositories
dskoda/quests
Quick Uncertainty and Entropy via STructural Similarity
dskoda/2024-UChicago-AI-Science
Tutorials for the UChicago AI + Science Summer School 2024 (July 17, 2024)
dskoda/Zeolites-AMD
Data and code to reproduce the article: "Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances"
dskoda/Atomistic-Adversarial-Attacks
Code for performing adversarial attacks on atomistic systems using NN potentials
dskoda/dotfiles
@dskoda's dotfiles
dskoda/final-project-atomistic-uncertainty
https://6859-sp21.github.io/final-project-atomistic-uncertainty/
dskoda/llnl.github.io
Public home for LLNL software catalog
dskoda/smceramics
ZrO2 shape memory ceramics
dskoda/xyz2mol
Converts and xyz file to an RDKit mol object