Machine Learning Research Scientist

Pablo Lemos

Generative machine learning and sampling algorithms — from the cosmos to the cell.

Portrait of Pablo Lemos

About

I'm a Senior Principal Scientist at Johnson & Johnson, working on machine learning for the life sciences.

Previously, I was a research scientist at SandboxAQ, where I led the release of SAIR — the largest publicly available dataset of protein–ligand structures — and worked on protein folding.

Before that, I worked on structure-based protein design at Dreamfold, and was a postdoctoral researcher at Mila, focused on GFlowNets and other generative ML methods.

My earlier career was in astrophysics. I received my Ph.D. from the University of Cambridge, co-led the accelerated forward modelling group at the Simons Collaboration in Learning the Universe, and contributed to the cosmological analyses of the Dark Energy Survey and the Planck Collaboration.

I'm especially interested in generative machine learning and sampling algorithms.

Featured Projects

A few of the research efforts I've contributed to. If any of them spark a conversation, please get in touch.

Computational biology

SAIR

Structurally Augmented IC50 Repository

The largest publicly available dataset of protein–ligand structures labelled with binding affinities. I led the release of SAIR at SandboxAQ to help the community train better models for structure-based drug discovery.

Read the announcement
Generative ML

GFlowNets & generative methods

Sampling algorithms for science

Research on GFlowNets and other generative ML methods for scientific discovery, spanning my postdoc at Mila and structure-based protein design at Dreamfold. Focused on diverse, high-quality sampling from complex energy landscapes.

Related publications
Cosmology

Learning the Universe

Accelerated forward modelling

Co-leading the accelerated forward modelling group at the Simons Collaboration in Learning the Universe. Earlier work includes cosmological analyses for the Dark Energy Survey and the Planck Collaboration.

Collaboration site

Get in touch

For collaborations, outreach, or questions about any of my work, reach out by email or find me on one of the platforms below.