Lars Andersen Bratholm (@larsbratholm)
github

larsbratholm

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Top repositories

1

champs_kaggle

Collection of code and data related to the CHAMPS kaggle competition
Jupyter Notebook
10
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2

atomorder

Maps atoms from reactants to products in a reaction.
Python
7
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3

conformer_search

Generate possible conformations for small molecules for subsequent semi-empirical optimization.
Python
5
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4

fns

High dimensionallty furthest neighbour search. Both exact and approximative.
Python
4
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5

protein_classifier

Python
4
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6

unbiased_std

Make unbiased estimate of the standard deviation.
Python
2
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7

sfree

Tool for the slurm queue-system, that prints out possible errors in submissions as well as details about free resources.
Python
2
star
8

pymol_residue_compare

script to overlay a residue from two different structures, as well as residues within a cutoff distance
Python
2
star
9

plotting

Python
1
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10

visma_task

Python
1
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11

reactive_ff

Python
1
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12

molecular_vae

Python
1
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13

projects

Collection of papers in progress, research ideas and random thoughts
1
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14

optuna_tpe_suggestion

Variants of the multivariate TPE sampler in optuna that can capture correlation between sub spaces.
Python
1
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15

boltzmann_errors

Python
1
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