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/gptchem
kjappelbaum/awesome-chemistry-datasets
overview of datasets for ML in chemistry
kjappelbaum/mofdscribe
An ecosystem for digital reticular chemistry
kjappelbaum/pyepal
Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.
kjappelbaum/ml_molsim
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
kjappelbaum/mofchecker
Basic sanity checks for MOFs.
kjappelbaum/element-coder
Encode chemical elements numerically and decode numerical representations of elements.
kjappelbaum/oximachine_featurizer
featurizing MOFs for the oximachine
kjappelbaum/oximachinerunner
An easy API for using oximachine.
kjappelbaum/prisma-adosorbaphore
kjappelbaum/toolminutes
kjappelbaum/awesome-learning-digital-chemistry
a curated list of ressources for everyone interested in learning about digital chemistry
kjappelbaum/chemnlp
ChemNLP project
kjappelbaum/colorjeopardy
Dash app that allows to pick colors.
kjappelbaum/cookiecutter-snekpack
A cookiecutter package for an enlightened python package
kjappelbaum/kjappelbaum.github.io
kjappelbaum/LLM4ScientificDiscovery
Call for participation in the impact of LLM for scientific discovery
kjappelbaum/safe
A single model for all your molecular design tasks
kjappelbaum/colorcalibrator
colorcalibration in a dash app
kjappelbaum/experimentaldesigner
small web app to make it easier for experimentalists to generate experimental designs. Powered by syncofinder and pydoe.
kjappelbaum/givemeconformer
kjappelbaum/kjappelbaum
kjappelbaum/llm-hackathon
kjappelbaum/metadata_extractors_registry
A place to develop and discuss the MaRDA Extractors WG registry.
kjappelbaum/open_lm
A repository for research on medium sized language models.
kjappelbaum/prefect-slurm
Integrate prefect with slurm workload manager for HPC environments
kjappelbaum/rd6006
RD6006 Python module
kjappelbaum/regression-transformer
Regression Transformer (2023; Nature Machine Intelligence)
kjappelbaum/tools-barebone
A framework to develop apps that can be contributed in the Work/Tools section of the Materials Cloud
kjappelbaum/TUCAN
A molecular identifier and descriptor for all domains of chemistry.