Transformer Retrosynthesis
In drug discovery, there are two main approaches to hit finding: 1) virtual screening of existing...
Posts about Life Science Analytics
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...
Protein Representation Learning by Geometric Structure Pretraining
The study of structural biochemistry is based on the axiom that “structure determines...
A new state-of-the-art model for molecular conformer generation
In structure-based drug discovery, most methods rely on two key elements of accuracy: accurate...