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freeze_thaw

graph_cpp

simple and light graph implementation in c++

histogram_reweighting

tools for reweighting histograms from parallel tempering computations

hungarian

Hungarian / Munkres' algorithm for the linear assignment problem, in Python

js850.github.io

kmc_rates

Exact algorithm for computing transition rates, commitor probabilities, and mean first passage times in a Kinetic Monte Carlo network

kustopandas

lbfgs_cpp

c++ implementation of the LBFGS optimization algorithm

lightgbm

A fast, distributed, high performance gradient boosting (GBT, GBDT, GBRT, GBM or MART) framework based on decision tree algorithms, used for ranking, classification and many other machine learning tasks.

machine_learning_landscapes

mcpele

Monte Carlo and parallel tempering routines built on the pele foundation

nested_sampling

python based implementation of the nested sampling algorithm

pele

Python energy landscape explorer

playwright

Playwright is a framework for Web Testing and Automation. It allows testing Chromium, Firefox and WebKit with a single API.

pygmin

global optimization and energy landscape exploration

scipy

Scipy main repository

scipy2013_talks

Content presented at the 2013 SciPy conference

sens

An implementation of ...

shap

A game theoretic approach to explain the output of any machine learning model.

spearmint

Spearmint Bayesian optimization codebase

test_opt

Test functions for optimization