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PorousMaterials.jl
Julia package towards classical molecular modeling of nanoporous materialsporous-material-AI-gym
open data sets for machine learning pertaining to porous materialsmpn_charges
predicting charges on MOF atoms via a message passing MOFsXtals.jl
working with crystal structuresdata_science_course
CHE 599 at Oregon State UniversityPoreMatMod.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 equationsgraph-kernel-SVM-for-toxicity-of-pesticides-to-bees
reproduce our bee toxicity paper DOI: 10.1063/5.0090573IAST.jl
ideal adsorbed solution theory (IAST)MolecularGraphKernels.jl
multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
DiffusionMap.jl
the_German_tank_problem
XtalsPyTools.jl
MoleculeViz.jl
visualize molecules in OpenGL with Juliaold_ish_SimonEnsemble.github.io2
oldish_SimonEnsemble.github.io
group websiteNiPyC_analogues
intro_to_data_science_fall_2022
latent_cage_space
Eigencages: Learning a latent space of porous cage moleculesunresponsive_directions_in_sensors
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 arraysmaterial_recommendation_system
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