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