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RAP opportunity at National Institute of Standards and Technology     NIST

Theory and Computer Simulation of Soft Materials Using Machine Learning


Material Measurement Laboratory, Chemical Sciences Division

opportunity location
50.64.61.C0909 Gaithersburg, MD

NIST only participates in the February and August reviews.


name email phone
Harold Wickes Hatch 301.975.5421
Nathan Alexander Mahynski 301.975.6836


Statistical mechanical theory, computer simulation and machine learning will be used to study a wide variety of phenomena in soft matter including phase equilibrium, self-assembly and aggregation in biological materials [1-2], polymers [3], colloids and other complex fluids. Theory and computer simulation efforts include developing sampling methods and coarse-grained multi-scale modeling to compare with experimental measurements. Machine learning aspects of the project include training on simulation data, conducting simulations with machine-learned potentials and obtaining models from experimental data to accelerate these objectives.

[1] "Role of Domain-Domain Interactions on the Self-association and Physical Stability of Monoclonal Antibodies: Effect of pH and Salt" A. Y. Xu, M. A. Blanco, M. M. Castellanos, C. W. Meuse, K. Mattison, I. Karageorgos, H. W. Hatch, V. K. Shen, J. E. Curtis, J. Phys. Chem. B, 127, 39, 8344-8357, 2023.

[2] "Building Interpretable Machine Learning Models to Identify Chemometric Trends in Seabirds of the North Pacific Ocean" Nathan A. Mahynski, Jared M. Ragland, Stacy S. Schuur, and Vincent K. Shen, Environ. Sci. Technol., 56, 20, 14361-14374, 2022.

[3] "pH response of sequence-controlled polyampholyte brushes" X. Yuan, H. W. Hatch, J. C. Conrad, A. B. Marciel, J. C. Palmer, Soft Matter, 19, 4333-4344, 2023.

key words
Molecular simulation, Machine learning, Computational chemistry, Statistical mechanics, Neural networks, Material science


Citizenship:  Open to U.S. citizens
Level:  Open to Postdoctoral applicants


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