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Dimensionality Reduction in Cheminformatics

corinwagen.github.io · published 17 April 2023

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https://www.rdkit.org/UGM/2012/Landrum_RDKit_UGM.Fingerprints.Final.pptx.pdf

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https://en.wikipedia.org/wiki/Curse_of_dimensionality

en.wikipedia.org

https://en.wikipedia.org/wiki/Principal_component_analysis

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https://en.wikipedia.org/wiki/T-distributed_stochastic_neighbor_embedding

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https://umap-learn.readthedocs.io/en/latest/how_umap_works.html

umap-learn.readthedocs.io

https://pair-code.github.io/understanding-umap/

pair-code.github.io

https://arxiv.org/abs/1712.09005

arxiv.org

https://pubs.acs.org/doi/10.1021/jacs.1c12203

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https://stats.stackexchange.com/questions/399868/why-does-larger-perplexity-tend-to-produce-clearer-clusters-in-t-sne

stats.stackexchange.com

https://distill.pub/2016/misread-tsne/?s=03

distill.pub

https://www.biorxiv.org/content/10.1101/2019.12.19.877522v1.full.pdf

biorxiv.org

Who Will Optimize The Optimizers? Read at the source ↗

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https://github.com/wjm41/molplotly

github.com

https://en.wikipedia.org/wiki/Spearman%27s_rank_correlation_coefficient

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https://en.wikipedia.org/wiki/Johnson%E2%80%93Lindenstrauss_lemma

en.wikipedia.org

https://scikit-learn.org/stable/auto_examples/model_selection/plot_precision_recall.html

scikit-learn.org

https://jmlr.org/papers/volume11/venna10a/venna10a.pdf

jmlr.org

https://coursepages2.tuni.fi/mttts17/wp-content/uploads/sites/136/2020/03/drv_2020_lecture_7.pdf

coursepages2.tuni.fi

https://www.biorxiv.org/content/10.1101/2021.08.25.457696v4.full.pdf

biorxiv.org