Lars Andersen Bratholm's repositories
champs_kaggle
Collection of code and data related to the CHAMPS kaggle competition
unbiased_std
Make unbiased estimate of the standard deviation.
optuna_tpe_suggestion
Variants of the multivariate TPE sampler in optuna that can capture correlation between sub spaces.
constrained_md
Generate cp2k input files for constrained ab initio md
fragbuilder
fragbuilder is a tool to create, setup and analyze QM calculations on peptides.
global_fchl
Example of creating global fchl19 representations
mulliken_example
simple example of predicting mulliken charges with the atomic coulomb matrix descriptor on the gdb9 dataset
nmr_analysis
Fitting probability distributions to various NMR ML predictions
openmm-torch_loading_bug
Reproducable example highlighting an issue with parallelization of openmm-torch models.
slurm_batch
Examples on how to submit batch jobs in slurm