Pinned Repositories
amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
catgym
Surface segregation using Deep Reinforcement Learning
charge-density-models
finetuna
Active Learning for Machine Learning Potentials
GASpy
GASpy_manuscript
math-methods-chemical-engineering
Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter notebooks
uncertainty_benchmarking
Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
vasp-interactive
wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
Ulissi Group's Repositories
ulissigroup/GASpy
ulissigroup/amptorch
AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch
ulissigroup/vasp-interactive
ulissigroup/finetuna
Active Learning for Machine Learning Potentials
ulissigroup/uncertainty_benchmarking
Various code/notebooks to benchmark different ways we could estimate uncertainty in ML predictions.
ulissigroup/wherewulff
WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions
ulissigroup/math-methods-chemical-engineering
Course notes for the CMU course 06-262 Math Methods of Chemical Engineering (ODE's, linear algebra, PDEs, stats) in the form of jupyter notebooks
ulissigroup/catgym
Surface segregation using Deep Reinforcement Learning
ulissigroup/charge-density-models
ulissigroup/F22-06-325
ulissigroup/ml_catalysis_tutorials
ulissigroup/cluster_mlp
A Genetic algorithm + active learning framework to identify the optimal metallic nanoclusters for a given number of atoms
ulissigroup/tmQM_wB97MV
Code for "Applying Large Graph Neural Networks to Predict Transition Metal Complex Energies Using the tmQM_wB97MV Dataset"
ulissigroup/catlas
files for dask parallelization of OCP energy predictions.
ulissigroup/OfflineAL-for-MLPs-manuscript
Physics Enabled Convergence of Offline Active Learning with Machine Learning Potentials
ulissigroup/CAMD
Agent-based sequential learning software for materials discovery
ulissigroup/catalyst-acquisitions
Acquisition functions for density function theory (DFT) simulations for catalyst screening
ulissigroup/DOE_HER
ulissigroup/nitrate
Repository for tools and code for water purification (NO3 RR)
ulissigroup/aflow
Python API wrapping the AFLUX API language for AFLOW library.
ulissigroup/argoflow
Deploying Kubeflow with Argo CD
ulissigroup/ASAP
ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
ulissigroup/cas
ulissigroup/catapalt
CATalyst Analysis Package At Large Throughput: Dev package for high-throughput analysis tools
ulissigroup/CatKit
General purpose tools for high-throughput catalysis
ulissigroup/catlas-paper-manuscript
ulissigroup/finetuna-2023-manuscript
ulissigroup/finetuna_manuscript
ulissigroup/matminer-bugfix
Fix sklearn integration issue on old matminer version
ulissigroup/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks