Pinned Repositories
AFL-sample-loader
The automation software that powers the NIST Autonomous Formulation Lab! A flexible, web-based backend for device integration, drivers for some devices we've found useful, and glue that makes the AFL run.
bayesopt
Implementation of Bayesian Optimization for Design of Experiments final project.
data_merge
Automated SAXS data merging
EnchantmentsAnalysis
Look at Enchantments lotto data
ESCALATE
ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software package provides an abstraction layer for human- and machine-readable experiment specification, comprehensive and extensible (meta-)data capture, and structured data reporting.
GASpy_manuscript
GrailQA
learning_fluxflux_kinetics
This is the accompanying code and data for the paper, "Machine learning the quantum flux-flux correlation function for catalytic surface reactions" (https://arxiv.org/abs/2206.01845). The goal of this work is to predict fully quantum one dimensional Minimum Energy Path (MEP) reaction rate constants for surface catalyzed reactions using machine learning.
RCCHyakTraining
Files for use during the RCC Hyak Trainings
designspacediscovery
Cheminformatics workflow to find new candidate compounds with desired properties
brendenpelkie's Repositories
brendenpelkie/learning_fluxflux_kinetics
This is the accompanying code and data for the paper, "Machine learning the quantum flux-flux correlation function for catalytic surface reactions" (https://arxiv.org/abs/2206.01845). The goal of this work is to predict fully quantum one dimensional Minimum Energy Path (MEP) reaction rate constants for surface catalyzed reactions using machine learning.
brendenpelkie/AFL-sample-loader
The automation software that powers the NIST Autonomous Formulation Lab! A flexible, web-based backend for device integration, drivers for some devices we've found useful, and glue that makes the AFL run.
brendenpelkie/bayesopt
Implementation of Bayesian Optimization for Design of Experiments final project.
brendenpelkie/data_merge
Automated SAXS data merging
brendenpelkie/EnchantmentsAnalysis
Look at Enchantments lotto data
brendenpelkie/ESCALATE
ESCALATE (Experiment Specification, Capture and Laboratory Automation Technology) an ontological framework and open-source software package provides an abstraction layer for human- and machine-readable experiment specification, comprehensive and extensible (meta-)data capture, and structured data reporting.
brendenpelkie/GASpy_manuscript
brendenpelkie/GrailQA
brendenpelkie/RCCHyakTraining
Files for use during the RCC Hyak Trainings
brendenpelkie/JubileeBODemo
Color mixing Bayesian Optimization demo using the Jubilee motion platform
brendenpelkie/LLM_organic_synthesis
brendenpelkie/OpenAvalancheProject
Open source project to bring data and ml to avalanche forecasting
brendenpelkie/pi-camera-stream-flask
Create your own live camera stream using a Raspberry Pi 4
brendenpelkie/python_project_template
Repo structure for python projects
brendenpelkie/qml
QML: Quantum Machine Learning
brendenpelkie/TransVAE
A Transformer Based VAE Architecture for De Novo Molecular Design
brendenpelkie/UWrc.github.io
The best research computing website in all the land.
brendenpelkie/visualization-curriculum
A data visualization curriculum of interactive notebooks.