DALL·E 2, Imagen, and applications to chemistry
In the past two months, DALL·E 2 has taken over the internet. From Bart Simpson edited into...
Posts about Data Science
Making chemistry knowledge machine-actionable
The history of chemistry has been epitomized by individual chemists coming up with hypotheses,...
Transformer Retrosynthesis
In drug discovery, there are two main approaches to hit finding: 1) virtual screening of existing...
Coarse-grained Molecular Dynamics with Geometric Machine Learning
We live an a world where chemistry computation is increasingly competitive with...
SELFIES and the future of molecular string representations
Neural sequence models have recently produced astonishing results in domains ranging from...
Machine Learning for Drug Discovery at ICLR 2022
For the last decade, the field of deep learning and AI has been dominated by applications to...
Fragment Ligand Generation
Extremely data-efficient ligand generation
What is a sufficient number of data points to train...