larsbratholm

atomorder

Maps atoms from reactants to products in a reaction.

champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition

conformer_search

Generate possible conformations for small molecules for subsequent semi-empirical optimization.

fns

High dimensionallty furthest neighbour search. Both exact and approximative.

protein_classifier

pymol_residue_compare

script to overlay a residue from two different structures, as well as residues within a cutoff distance

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.

larsbratholm/champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition

larsbratholm/fns

High dimensionallty furthest neighbour search. Both exact and approximative.

larsbratholm/protein_classifier

larsbratholm/qml

QML: Quantum Machine Learning

larsbratholm/unbiased_std

Make unbiased estimate of the standard deviation.

larsbratholm/boltzmann_errors

larsbratholm/dotfiles

My enviromental dotfiles

larsbratholm/molecular_vae

larsbratholm/optuna_tpe_suggestion

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

larsbratholm/osprey

Hyperparameter optimization for machine learning pipelines

larsbratholm/plotting

larsbratholm/python_template

larsbratholm/reactive_ff

larsbratholm/visma_task

larsbratholm/ase_ml

larsbratholm/boot-camps

larsbratholm/constrained_md

Generate cp2k input files for constrained ab initio md

larsbratholm/ddr

Dynamics dimensionality reduction

larsbratholm/fragbuilder

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

larsbratholm/global_fchl

Example of creating global fchl19 representations

larsbratholm/maps

Analysis of data for MAPS

larsbratholm/maxent_example

larsbratholm/molstat

Molecular Statistics

larsbratholm/mulliken_example

simple example of predicting mulliken charges with the atomic coulomb matrix descriptor on the gdb9 dataset

larsbratholm/nmr_analysis

Fitting probability distributions to various NMR ML predictions

larsbratholm/openmm-torch_loading_bug

Reproducable example highlighting an issue with parallelization of openmm-torch models.

larsbratholm/osprey_analyser

larsbratholm/portfolio

larsbratholm/slurm_batch

Examples on how to submit batch jobs in slurm

larsbratholm/TMCS-2018-freshStart