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Andrij Vasylenko's Projects

atom2vec icon atom2vec

A python implement of Atom2Vec: a simple way to describe atoms for machine learning

chemdash icon chemdash

Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments

gaussianml icon gaussianml

ML fit of positive weights for gaussians to represent a curve as a sum

gp-parallel-ts icon gp-parallel-ts

Parallelised Thompson Sampling in GPs for Bayesian Optimisation

gpyopt icon gpyopt

Gaussian Process Optimization using GPy

phasefieldranking icon phasefieldranking

Unsupervised ranking of the elemental combinations (phase fields) by similarity with the patterns learnt from ICSD

pyod icon pyod

A Python Toolbox for Scalable Outlier Detection (Anomaly Detection)

spektral icon spektral

Graph Neural Networks with Keras and Tensorflow 2.

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