Chai-1: Decoding the molecular interactions of life

Abstract We introduce Chai-1, a multi-modal foundation model for molecular structure prediction that performs at the state-of-the-art across a variety of tasks relevant to drug discovery. Chai-1 can optionally be prompted with experimental restraints (e.g. derived from wet-lab data) which boosts performance by double-digit percentage points. Chai-1 can also be run in single-sequence mode with-out MSAs while preserving most of its performance. We release Chai-1 model weights and inference code as a Python package for non-commercial use and via a web interface where it can be used for free including for commercial drug discovery purposes.