Popular repositories Loading

1. PAYN PAYN Public

   PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.

   Python 2 1

2. gpuma gpuma Public

   Minimalistic geometry optimizer for molecules using the UMA MLIP models. Allows for single structure and batch optimization, both sequential and in parallel batches on GPUs.

   Python 1

3. InvEnT InvEnT Public

   Forked from le-schlo/InvEnT

   Inverse photocatalyst design

   Python

4. pyGecko pyGecko Public

   Forked from FelixKatz77/pyGecko

   pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.

   Python

5. EnTdecker EnTdecker Public

   Forked from le-schlo/EnTdecker

   EnTdecker – A Machine Learning-Based Platform for Guiding Substrate Discovery in Energy Transfer Catalysis

   Python

6. EasyChemML EasyChemML Public

   Forked from mkueh/EasyChemML

   Python