Tobias Kind's repositories
caret-machine-learning
Practical examples for the R caret machine learning package
pka-calculations
pka calculations using quantum chemistry methods
quantum-xtb
Benchmarks and examples for Grimme's semiempirical GFNn-xTB
covid19-SARS-CoV-2
Covid-19 (SARS-CoV-2) coronavirus
A-Primer-on-Using-the-Bioinformatics-Core-Administrated-Servers-and-Cluster-s-
A Primer on Using the Bioinformatics Core Administrated Servers and Cluster(s)
keras_swish_beta
Keras with Swish Beta Activation Function
music-shops
Places to buy plugins, WAVs, loops, VST instruments and more
cloud-computing
A resource that discusses Azure, AWS and Google cloud and cluster computing
Collision-induced-dissociation
Collision-induced dissociation (CID) in mass spectrometry
ConPLex
Adapting protein language models and contrastive learning for highly-accurate drug-target interaction prediction.
deep-molecular-massspec
Mass Spectrometry for Small Molecules using Deep Learning
forcebalance
Systematic force field optimization.
LightGBM
A fast, distributed, high performance gradient boosting (GBDT, GBRT, GBM or MART) framework based on decision tree algorithms, used for ranking, classification and many other machine learning tasks. It is under the umbrella of the DMTK(http://github.com/microsoft/dmtk) project of Microsoft.
NAMD-xtb-QMMM-interface
NAMD-xtb-QMMM-interface
orca-linux-deployment
Scripts and instructions for deploying ORCA quantum chemistry program on Linux.
QCxMS
Quantum mechanic mass spectrometry calculation program
xyz-scripts
collection of bash/AWK scripts for processing xyz coordinate files