larsbratholm

champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition

fns

High dimensionallty furthest neighbour search. Both exact and approximative.

protein_classifier

qml

QML: Quantum Machine Learning

sfree

Tool for the slurm queue-system, that prints out possible errors in submissions as well as details about free resources.

unbiased_std

Make unbiased estimate of the standard deviation.

boltzmann_errors

dotfiles

My enviromental dotfiles

molecular_vae

optuna_tpe_suggestion

Variants of the multivariate TPE sampler in optuna that can capture correlation between sub spaces.

osprey

Hyperparameter optimization for machine learning pipelines

plotting

reactive_ff

visma_task

ase_ml

boot-camps

constrained_md

Generate cp2k input files for constrained ab initio md

ddr

Dynamics dimensionality reduction

fragbuilder

fragbuilder is a tool to create, setup and analyze QM calculations on peptides.

global_fchl

Example of creating global fchl19 representations

maps

Analysis of data for MAPS

maxent_example

molstat

Molecular Statistics

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.

osprey_analyser

portfolio

slurm_batch

Examples on how to submit batch jobs in slurm

TMCS-2018-freshStart