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Mapping Chemical Space with UMAP

Mapping Chemical Space with UMAP

Exploration of Chemical Datasets using UMAP. Detailed analysis of how UMAP embeds a MoleculeNet dataset and practical uses for UMAP at Reverie Labs.
Elana Simon Apr 6, 2021
Building a Global PDB Repository

Building a Global PDB Repository

In this post, we’ll discuss how we manage and process PDBs, a critical chemical data filetype that encodes the 3-D structure of proteins. What is a PDB? At Reverie, we use 3D protein structural data for many applications - medicinal chemists evaluating structure-activity relationships, computational chemists running molecular dynamics
Sophia Tabchouri Mar 4, 2021
Filtering Noisy Data

Filtering Noisy Data

A quick-and-dirty way to clean noisy datasets before training on them
Walid Ahmad Jan 24, 2020
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