Advancing Rare-Earth (4f) and Actinide (5f) Separation through Machine Learning and Automated High-Throughput Experiments

Abstract

Identifying improved and sustainable alternatives to “classic” separation techniques is an active research field due to its potential widespread impact in fundamental and applied chemistry. As basic purification methodologies, like liquid–liquid extraction, undergo continuous refinement by chemists and engineers, identifying new conditions that outperform existing techniques can be difficult. A major contributor to this challenging problem is the need to explore a vast experimental space to identify the precise conditions that optimize the separation procedure. The advent of artificial intelligence and the advancement of robotic technologies offer the potential to shift the traditional design paradigm. Toward that end, we applied a combination of Bayesian Optimization and high-throughput robotic experiments on the liquid–liquid extraction of thorium (Th⁴⁺) and demonstrated that this approach speeds up discovery and significantly accelerates the optimization process. By using Bayesian Optimization as a guide, our automated instrument carried out a total of 339 distribution ratio measurements, corresponding to 113 unique conditions, identifying the optimal experimental conditions with reduced experimental efforts by an estimated 74% compared to a traditional full screening approach. This time and cost saving is particularly significant for radioactive materials, as it not only is more economical and sustainable but also minimizes human exposure to radioactivity.