Repositories
GAUCHE is a software library that extends the Gaussian process framework to operate on molecular representations such as Morgan fingerprints, SMILES strings, and graphs. The most common industrials use-case for GAUCHE has been to support active learning and Bayesian optimization loops with Gaussian process surrogate models. Here’s a tutorial. HEBO is a Bayesian optimization algorithm that won the 2020 NeurIPS Black-Box Optimization Competition. HEBO has subsequently been used broadly in machine learning hyperparameter tuning, microchip design, as well as within the ATLAS project at CERN’s Large Hadron Collider. Aviary and its sister library LDP are software libraries for implementing language agents and environments. Here’s a tutorial.