SimonEnsemble/porous-material-AI-gym

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SimonEnsemble/porous-material-AI-gym

SimonEnsemble

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open data sets for machine learning pertaining to porous materials

PorousMaterials.jl

Julia package towards classical molecular modeling of nanoporous materials

Jupyter Notebook

Controlz.jl

simulation of simple controls problems in Julia

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

intro_to_data_science_fall_2022

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