A collaborative effort between Meta, Lawrence Berkeley National Laboratory and Los Alamos National Laboratory leverages Los Alamos' expertise in building tools for molecular screening capabilities.

Deep learning-based molecular generation has extensive applications in many fields, particularly drug discovery. However, the majority of current deep generative models are ligand-based and do not ...

Molecular machine learning models often fail to generalize beyond the chemical space of their training data, limiting their ability to reliably perform predictions on structurally novel bioactive ...

Google DeepMind has unexpectedly released the source code and model weights of AlphaFold 3 for academic use, marking a significant advance that could accelerate scientific discovery and drug ...