ProtoBind-Diff generates drug-like molecules for specific protein targets using only their amino acid sequences—no 3D structures required. The model performs competitively with leading structure-based ...

Google DeepMind, Google LLC’s artificial intelligence research unit, today detailed a new version of its AlphaFold neural network for biologists. One of the factors that influence the behavior of a ...

SPaDe-CSP first predicts most probable space groups and crystal densities using machine learning and then employs an efficient neural network potential for structure refinement. Prediction of crystal ...

Genesis’ proprietary foundation model – Pearl – outperforms frontier models, including AlphaFold 3, on key benchmarks that predict utility in real-world drug discovery Pearl’s performance improved ...

Representing a molecule in a way that captures both its structure and function is central to tasks such as molecular property prediction, drug drug ...

In a detective story of sorts, students in a lab at Scripps Research in La Jolla more than a decade ago were able to uncover a structural discrepancy in a molecule called TIC10. Their contributions ...