Combining Theory, Simulation, Machine Learning, and Autonomous Experiments for Industrial Formulation Discovery

NIST, United States

Updated: 1 day ago
Location: Gaithersburg, MARYLAND

RAP opportunity at National Institute of Standards and Technology     NIST

Combining Theory, Simulation, Machine Learning, and Autonomous Experiments for Industrial Formulation Discovery


Location

Material Measurement Laboratory, Materials Science and Engineering Division


opportunity location
50.64.21.C0584 Gaithersburg, MD

NIST only participates in the February and August reviews.


Advisers
name email phone
Tyler Biron Martin tyler.martin@nist.gov 301 975 8866
Description

Complex liquid mixtures are the foundation of industries ranging from personal care products to biotherapeutics to specialty chemicals. While neutron and X-ray scattering methods are workhorse techniques for characterizing model formulations, the large number of components in many real products makes mapping the high-dimensional parameter space challenging due to the sheer number of possible compositions. To enable rational design of these materials, we have developed a highly adaptable sample environment that can be programmed to autonomously prepare and characterize liquid-formulations using neutron and X-ray scattering. Using this automated platform, we hope to explore the complex nature of molecular interactions that determine rheology, morphology, and efficacy in performance for surfactants, polymers, nanoparticles, and biotherapeutics. We seek to extend this platform with new measurement modalities and to develop active learning methods that leverage theory, simulation, and machine learning (ML) tools to greatly reduce the expense of creating phase diagrams and mapping formulation stability.

[1] Chem. Mater. 2023, 35, 3, 846-852


key words

Machine Learning; Small-Angle Scattering; Theory; Simulation; Surfactant; Nanoparticle; Polymer;


Eligibility

citizenship

Open to U.S. citizens


level

Open to Postdoctoral applicants


Stipend
Base Stipend Travel Allotment Supplementation
$82,764.00 $3,000.00

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