New tools enable new ways of working, and materials science is no exception. In materials
discovery, traditional manual, serial, and human-intensive work is being augmented by …

The COVID-19 pandemic has emphasized the need for novel drug discovery process.
However, the journey from conceptualizing a drug to its eventual implementation in clinical …

Abstract Design of de novo biological sequences with desired properties, like protein and
DNA sequences, often involves an active loop with several rounds of molecule ideation and …

Automatic Chemical Design is a framework for generating novel molecules with optimized
properties. The original scheme, featuring Bayesian optimization over the latent space of a …

Molecular discovery is a multi-objective optimization problem that requires identifying a
molecule or set of molecules that balance multiple, often competing, properties. Multi …

Bayesian Optimization and Data Science Page 1 123 SPRINGER BRIEFS IN
OPTIMIZATION Francesco Archetti Antonio Candelieri Bayesian Optimization and Data …

The design of chemical-based products and functional materials is vital to modern
technologies, yet remains expensive and slow. Artificial intelligence and machine learning …

Due to the huge amount of biological and medical data available today, along with well-
established machine learning algorithms, the design of largely automated drug development …

Designing functional molecules and advanced materials requires complex design choices:
tuning continuous process parameters such as temperatures or flow rates, while …

Abstract Using a new Bayesian Optimization algorithm to guide the design of mechanical
metamaterials, we design nonhomogeneous 3D structures possessing the Cauchy …