Kevin M Jablonka

awesome-chemistry-datasets. overview of datasets for ML in chemistry

gptchem. Jupyter Notebook

ml_molsim. Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)

moffragmentor. Split a MOF into its building blocks.

element-coder. Encode chemical elements numerically and decode numerical representations of elements.

oximachinerunner. An easy API for using oximachine.

oximachine_featurizer. featurizing MOFs for the oximachine

webmofchecker. Web app and API for the mofchecker tool

prisma-adosorbaphore. Jupyter Notebook

aeml. Jupyter Notebook

learn_mof_ox_state. Python

water_isotherm_workchains. AiiDA workchains for (water) adsorption isotherms

oximachinetool. JavaScript

awesome-materials-informatics. Curated list of known efforts in materials informatics

molsim-ml-code-examples. Code examples used in the ML course of the MolSim winterschool

gptchem-matbench. Running gptchem on the matbench tasks

molecule-tda. A framework for using topological data analysis to extract structure/symmetry from scientific systems.

cif_check. Check crystal structures

matchem-eval. A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications

LLM4ScientificDiscovery. Call for participation in the impact of LLM for scientific discovery

browse-pause. creating intentional friction before visiting certain websites

gpt3forchem. Jupyter Notebook

toolminutes. Jupyter Notebook

awesome-python-chemistry. A curated list of Python packages related to chemistry

mofdscribe-schema. Jinja

matbench. Matbench: Benchmarks for materials science property prediction

CrabNet. Predict materials properties using only the composition information!

parser-bench.

chemnlp. ChemNLP project

matplotx. :bar_chart: More styles and useful extensions for Matplotlib

lightning-flash. Your PyTorch AI Factory - Flash enables you to easily configure and run complex AI recipes for over 15 tasks across 7 data domains