kjappelbaum

gptchem

awesome-chemistry-datasets

overview of datasets for ML in chemistry

mofdscribe

An ecosystem for digital reticular chemistry

pyepal

Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.

ml_molsim

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

mofchecker

Basic sanity checks for MOFs.

element-coder

Encode chemical elements numerically and decode numerical representations of elements.

oximachine_featurizer

featurizing MOFs for the oximachine

oximachinerunner

An easy API for using oximachine.

prisma-adosorbaphore

toolminutes

awesome-learning-digital-chemistry

a curated list of ressources for everyone interested in learning about digital chemistry

chemnlp

ChemNLP project

colorjeopardy

Dash app that allows to pick colors.

cookiecutter-snekpack

A cookiecutter package for an enlightened python package

kjappelbaum.github.io

LLM4ScientificDiscovery

Call for participation in the impact of LLM for scientific discovery

safe

A single model for all your molecular design tasks

colorcalibrator

colorcalibration in a dash app

experimentaldesigner

small web app to make it easier for experimentalists to generate experimental designs. Powered by syncofinder and pydoe.

givemeconformer

kjappelbaum

llm-hackathon

metadata_extractors_registry

A place to develop and discuss the MaRDA Extractors WG registry.

open_lm

A repository for research on medium sized language models.

prefect-slurm

Integrate prefect with slurm workload manager for HPC environments

rd6006

RD6006 Python module

regression-transformer

Regression Transformer (2023; Nature Machine Intelligence)

tools-barebone

A framework to develop apps that can be contributed in the Work/Tools section of the Materials Cloud

TUCAN

A molecular identifier and descriptor for all domains of chemistry.