SimonEnsemble/intro_to_data_science_fall_2022

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SimonEnsemble/intro_to_data_science_fall_2022

SimonEnsemble

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PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

Jupyter Notebook

Controlz.jl

simulation of simple controls problems in Julia

porous-material-AI-gym

open data sets for machine learning pertaining to porous materials

mpn_charges

predicting charges on MOF atoms via a message passing MOFs

Jupyter Notebook

Xtals.jl

working with crystal structures

data_science_course

CHE 599 at Oregon State University

Jupyter Notebook

PoreMatMod.jl

a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent crystal for a query fragment, then align and install a replacement fragment in its place.

RxnDfn

numerical solution to 1D reaction diffusion equations

graph-kernel-SVM-for-toxicity-of-pesticides-to-bees

reproduce our bee toxicity paper DOI: 10.1063/5.0090573

IAST.jl

ideal adsorbed solution theory (IAST)

MolecularGraphKernels.jl

multi-fidelity-BO-of-COFs-for-Xe-Kr-seps

Jupyter Notebook

DiffusionMap.jl

the_German_tank_problem

XtalsPyTools.jl

MoleculeViz.jl

visualize molecules in OpenGL with Julia

old_ish_SimonEnsemble.github.io2

oldish_SimonEnsemble.github.io

Jupyter Notebook

NiPyC_analogues

Jupyter Notebook

latent_cage_space

Eigencages: Learning a latent space of porous cage molecules

Jupyter Notebook

unresponsive_directions_in_sensors

Jupyter Notebook

CHE-599-intro-to-data-science-Fall-2021

SimonEnsemble.github.io

CHE_361_W2022

CHE599_intro_data_sci_F2023

CHE361_W2024

SquidGame-BridgeGame

sir_model

miscibility_matrix_factorization

PropellantStorage

sensor_arrays

MOF sensor arrays

Jupyter Notebook

material_recommendation_system

Jupyter Notebook