I am currently migrating my blog from to this Astro page.

Fingerprints have long been the standard for representing molecules, but neural network embeddings are opening doors to new possibilities. This post explores where these AI-driven representations excel, from better capturing molecular similarity with metrics to addressing modalities that traditional fingerprints often miss.

A novel approach to virtual screening using 3D shape and electrostatics in a vector space.

Visualisation of chemical spaces using CHEESE embeddings.

An app to predict ESP and RESP partial charges for small molecules.

I tried, and failed, to get ViTs to work on the ARC challenge.

A novel approach to virtual screening using 3D shape and electrostatics in a vector space.

A Glami webinar hosted by MITON on the topic of utilizing embeddings for drug discovery in billion-scale databases.

A ChemSpace Webinar on CHEESE embeddings