Glorius Group
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mlgroup_website
mlgroup_website PublicRepo for the Group Website https://gloriusgroup.github.io/mlgroup_website/
TypeScript 1
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pyGecko
pyGecko PublicForked 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
Repositories
- autodft Public
Automated DFT Pipeline for Conformer Searches, Optimization and Singlepoint Calculations
- 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.
- GloriPaka Public
Package for participation in Merck Innovation Cup for use of in-silico AI-scientists: Prediction of HIC Retention Times in HIC
- PAYN Public
PAYN: Positivity is All You Need: Framework for augmentation of reliable negatives from biased organic datasets.
- 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.
- EnTdecker Public Forked from le-schlo/EnTdecker
EnTdecker – A Machine Learning-Based Platform for Guiding Substrate Discovery in Energy Transfer Catalysis
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