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Neutron scattering is a unique and versatile characterization technique for probing the magnetic structure and dynamics of materials. However, instruments at neutron scattering facilities in the world is limited, and instruments at such facilities are perennially oversubscribed. We demonstrate a significant reduction in experimental time required for neutron diffraction experiments by implementation of autonomous navigation of measurement parameter space through machine learning. Prior scientific knowledge and Bayesian active learning are used to dynamically steer the sequence of measurements. We developed the autonomous neutron diffraction explorer (ANDiE) and used it to determine the magnetic order of MnO and Fe1.09Te. ANDiE can determine the Neel temperature of the materials with 5-fold enhancement in efficiency and correctly identify the transition dynamics via physics-informed Bayesian inference. ANDiEs active learning approach is broadly applicable to a variety of neutron-based experiments and can open the door for neutron scattering as a tool of accelerated materials discovery.
Active learning - the field of machine learning (ML) dedicated to optimal experiment design, has played a part in science as far back as the 18th century when Laplace used it to guide his discovery of celestial mechanics [1]. In this work we focus a
Investment in brighter sources and larger and faster detectors has accelerated the speed of data acquisition at national user facilities. The accelerated data acquisition offers many opportunities for discovery of new materials, but it also presents
Both experimental and computational methods for the exploration of structure, functionality, and properties of materials often necessitate the search across broad parameter spaces to discover optimal experimental conditions and regions of interest in
Bayesian estimation approaches, which are capable of combining the information of experimental data from different likelihood functions to achieve high precisions, have been widely used in phase estimation via introducing a controllable auxiliary pha
The learning rate (LR) schedule is one of the most important hyper-parameters needing careful tuning in training DNNs. However, it is also one of the least automated parts of machine learning systems and usually costs significant manual effort and co