Nature

Best practices for multi-fidelity Bayesian optimization in materials and molecular research

Among machine learning techniques, Bayesian optimization (BO) has emerged as the go-to choice for optimizing the design of experiments in the chemical domain 1,2,3,4. BO, grounded in a probabilistic ...
Nature

Class imbalance learning with Bayesian optimization applied in drug discovery

Machine intelligence (MI), including machine learning and deep learning, have been regarded as promising methods to reduce the prohibitively high cost of drug development. However, a dilemma within MI ...