Three things I’ve been working on

Projects.

Open source tools for cheminformatics and high-dimensional data visualization.

Primary TMAP of the 9.6B-molecule Enamine REAL dataset, organised by MQN similarity.

J. Chem. Inf. Model. 2026

Chelombus

Clustering 9.6 billion molecules on a single workstation.

TMAP 2.0 minimum spanning tree of multiple dog and cat breed image embeddings.

Manuscript in preparation, 2026

TMAP 2.0

Scalable minimum-spanning-tree visualisation for high-dimensional data.

Aspirin rendered live by SmilesDrawer.

Reymond Group · ~70k npm/mo

SmilesDrawer

A pure-JavaScript library that draws molecules from SMILES, in any browser, without setup.

IntroductionSkills & Tools