VlachosGroup/GraphLearning

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3
Rank 3,946,010 (Top 78 %)
Language
Python
License
MIT License
Created almost 7 years ago
Updated over 3 years ago

VlachosGroup/GraphLearning

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nextorch

Experimental design and Bayesian optimization library in Python/PyTorch

pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

AIMSim

A Python toolbox to work with molecular similarity

renview

The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

Intro-to-KMC

Introduction to kinetic Monte Carlo (kMC) Simulations with Examples in Jupyter Notebooks

Jupyter Notebook

Multiscale-KMC

Kinetic Monte Carlo with multiple time scales and sensitivity analysis

openmkm

Opensource software to model heterogeneous catalytic reactions. Based on Cantera

lcnn

Lattice Convolutional Neural Network (LCNN)

vlab_workshop_2023

Virtual Kinetics Lab: On-line Workshop 2023

Jupyter Notebook

PythonGroupAdditivity

First-Principles Semi-Empirical (FPSE) Group Additivity (GA) method for estimating thermodynamic properties of molecules

Pdn-Cluster-Structure-Optimization

Dataset, statistical learning-based energy model and structure optimization algorithms in Python for subnanometer Pd clusters supported on Ceria

SAC-Scaling-Laws

Training Scaling Laws for Single-atom Catalysts on the Support Using Machine Learning

Jupyter Notebook

Pdn-CO-Dynamics

Lattice Kinetic Monte Carlo (KMC) Simulations for Subnanometer Pdn clusters Dynamics under a pressure of CO.

ckbit

Chemical Kinetic Bayesian Inference Toolbox

NH3-Matlab-Microkinetic-Model

Zacros-Wrapper

Structure-Optimization

Catalyst structure optimization using kinetic Monte Carlo and machine learning

RING

Rule Input Network Generator (RING) - An automated reaction network generation tool

DescriptorMap

Automatic descriptor selection and volcano curve generation

prest

AdsorptionConfiguration_MS2021

Regularized-Machine-Learning-on-Molecular-Graph-Model-Explains-Systematic-Error-in-DFT-Enthalpies

matlab_VASP

Matlab scripts for read/write VASP output/input as well as read/write material studio XSD and XTD file.

Fructose-HMF-Model

PFR model for the acid-catalyzed dehydration of fructose to HMF using HCl as the catalyst and generates the kinetic data for conversion, yield, and selectivity of the species as a function of temperature, pH, and time. The model is available in both Python and MATLAB.

LigninGraphs

Lignin Structure Determination with Multiscale Graph Modeling

petBOA

Parameter Estimation with Bayesian Optimization

jl_spectra_2_structure

thermochemical-data-fusion

ORR-Optimization

Catalyst structure optimization for the oxygen reduction reaction

Pdn-CO-Stability

Dataset, machine learning models and Monte Carlo simulations in Python for subnanometer CO-adsorbed Pd clusters supported on Ceria

pDOS_overlap

Data-Training-2020

Data analytics technique training

Jupyter Notebook