Pinned Repositories
awesome-chemistry-datasets
overview of datasets for ML in chemistry
element-coder
Encode chemical elements numerically and decode numerical representations of elements.
gptchem
ml_molsim
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
mofchecker
Basic sanity checks for MOFs.
mofdscribe
An ecosystem for digital reticular chemistry
moffragmentor
Split a MOF into its building blocks.
pyepal
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
structuregraph-helpers
Helpers for working with pymatgen structure graphs.
chemnlp
ChemNLP project
kjappelbaum's Repositories
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
kjappelbaum/gptchem
kjappelbaum/mofdscribe
An ecosystem for digital reticular chemistry
kjappelbaum/pyepal
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
kjappelbaum/element-coder
Encode chemical elements numerically and decode numerical representations of elements.
kjappelbaum/structuregraph-helpers
Helpers for working with pymatgen structure graphs.
kjappelbaum/oximachinerunner
An easy API for using oximachine.
kjappelbaum/webmofchecker
Web app and API for the mofchecker tool
kjappelbaum/aeml
kjappelbaum/learn_mof_ox_state
kjappelbaum/oximachinetool
kjappelbaum/matchem-eval
A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications
kjappelbaum/mofcolorizer
kjappelbaum/pyprocessta
Python process timeseries analysis
kjappelbaum/chemnlp
ChemNLP project
kjappelbaum/colorjeopardy
Dash app that allows to pick colors.
kjappelbaum/kjappelbaum.github.io
kjappelbaum/selfies_ga_nn_replication
kjappelbaum/yscrambler
kjappelbaum/aiida-compressedsinglefiledata
small singlefiledataclass
kjappelbaum/amp_fork
My amp (https://bitbucket.org/andrewpeterson/amp) fork
kjappelbaum/chem-bench
How good are LLMs at chemistry?
kjappelbaum/chem-env
kjappelbaum/colorml
Machine learning the color of MOFs
kjappelbaum/cubes
cube file snippets
kjappelbaum/elnbot
Proof-of-concept for a telegram bot interacting with an ELN
kjappelbaum/find_rod_mofs
filter structures with metal channels out of structural databases
kjappelbaum/mof_vacuum_level
Estimate the vacuum level in MOFs (experimental)
kjappelbaum/ORDerly
Chemical reaction data & benchmarks. Extraction and cleaning of data from Open Reaction Database (ORD)
kjappelbaum/tailcorrection_materials_cloud_entry