WardLT
- Computational Materials Scientist - AI Researcher and Educator - Boardgame Enthusiast
Argonne National Laboratory, @globus-labs Atlanta, GA
Pinned Repositories
colmena
Library for steering campaigns of simulations on supercomputers
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
parsl
Parsl - a Python parallel scripting library
battery-data-toolkit
Utilities for reading and manipulating battery testing data
ai-project-template
Project layout for efficient AI for science
AI4ScienceTutorial
A tutorial for students that surveys basic ML techniques in ipython notebook format.
applied-ai-for-materials
Course materials for "Applied AI for Materials Science and Engineering"
lolo
A random forest
ternary-semiconductors-mhm
Scripts from a paper on discovering ternary semiconductors with machine learning and crystal structure prediction
ward-npj-2016-examples
Scripts for replicating a paper on predicting the properties of materials with machine learning
WardLT's Repositories
WardLT/applied-ai-for-materials
Course materials for "Applied AI for Materials Science and Engineering"
WardLT/ai-project-template
Project layout for efficient AI for science
WardLT/active-learning
WardLT/bayesian-nest
Fit a statistical model to the HVAC performance of my house
WardLT/CatKit
General purpose tools for high-throughput catalysis
WardLT/coi-table-generator
Utility script for generating conflict of interest tables for grants
WardLT/machine-learning-intro
Notebooks used to introduce scientists to machine learning
WardLT/ml-quaternary-heuslers
Using machine learning to predict new quaternary Heusler materials
WardLT/perovskites-for-co2rr
Developing a dataset of catalytic properties of perovskites from DFT
WardLT/birding-webpage
Display the birds I have photographed
WardLT/COBOL
Chemistry Oriented Bayesian Optimization Library
WardLT/COSMA
Distributed Communication-Optimal Matrix-Matrix Multiplication Algorithm
WardLT/cp2k
Quantum chemistry and solid state physics software package
WardLT/daisy-game
Website for the Daisy game
WardLT/DSM-CORE
Data Science for Materials - Collection of Open Educational Resources
WardLT/Emin-A-First-Principles-Thermochemical-Descriptor-for-Predicting-Molecular-Synthesizability
Code and data for the paper: Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability
WardLT/final-project-help-scripts
Scripts intended to help students in Applied AI for Materials with their final projects.
WardLT/foundry
Simplifying the discovery and usage of machine-learning ready datasets in materials science and chemistry
WardLT/funcX
funcX: High Performance Function Serving for Science
WardLT/gladier-test
WardLT/mace
MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
WardLT/megnet
Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
WardLT/minimal-mpnn
A minimal message-passing neural network for molecular properties
WardLT/parsl
Parsl - Parallel Scripting Library
WardLT/play-by-post-helper
A Bot to assist playing RPGs on Discord
WardLT/progpy
The NASA Prognostic Python Packages is a Python framework focused on defining and building models and algorit for prognostics (computation of remaining useful life) of engineering systems, and provides a set of models and algorithms for select components developed within this framework, suitable for use in prognostic applications.
WardLT/proxystore
Python Lazy Object Proxy Interface for Distributed Stores
WardLT/QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema).
WardLT/radtext
Python Radiology Text Analysis System
WardLT/torchani
Accurate Neural Network Potential on PyTorch