Self-supervised learning of molecular representations from millions of tandem mass spectra using DreaMS (Nat Biotechnology)

Predicting tandem mass spectra from molecules

MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)

Code used to analyse and compare different molecular fingerprints.

Multi-branch Neural Networks for Drug-Target Interaction Prediction and Target-conditioned de novo Drug Design