Bioformulation Digital Twin Developer

National Institute of Standards and Technology; Gaithersburg (MD); On-site; USD 75,000 - 95,000; Full time

Job summary

National Institute of Standards and Technology (NIST) invites applications for an Associate in the PREP program. The role focuses on developing digital-twin-guided autonomous experimentation methods for soft-materials and bioformulations, integrating physics-based modeling with machine learning and automated workflows.

The work connects formulation conditions to material structure and measurable properties, using automated pipelines and multiple techniques to predict observables and guide

Qualifications

• Ph.D. completed by the start date in a relevant field (ML/CS/Physics/Chemistry/Materials Science).
• Strong Python and PyTorch experience with GPU/ HPC workflows.
• Experience with generative modeling, inverse problems, differentiable physics, or probabilistic modeling.

Responsibilities

• Develop, train, and validate generative and physics-informed models for soft-materials and bioformulations.
• Create digital representations connecting composition and processing to structure and predicted measurements.
• Develop virtual instruments and inverse-modeling workflows for multimodal data.
• Integrate digital-twin models with automated formulation and characterization workflows to guide experiments.
• Incorporate uncertainty quantification, calibration, and validation against experimental data.
• Produce documented code, datasets, metadata, and protocols.

Skills

Python

PyTorch

GPU HPC

Generative modeling

Inverse problems

Differentiable physics

Probabilistic modeling

Soft matter

Self-assembly

Colloids

Polymers

Biomaterials

Autonomous experimentation

Active learning

Bayesian optimization

Laboratory automation

Simulation-to-measurement workflows

Education

Ph.D. completed by start date in a relevant field

Tools

High-performance computing workflows

Job description

This position is part of the National Institute of Standards and Technology (NIST) Professional Research Experience Program (PREP). Individuals appointed through PREP perform technical work supporting collaborative scientific research between NIST and participating academic institutions.

The Work Will Entail

The associate will develop digital-twin-guided autonomous experimentation methods for soft-material and bioformulation systems. Working with the NIST Autonomous Formulation Laboratory , the associate will combine physics-grounded modeling, generative machine learning, automated formulation preparation, and multimodal characterization to connect formulation conditions, material structure, and measured properties.

The research will focus on computational representations of three-dimensional structure and mesostructure and on virtual instruments that predict experimental observables from those representations. These models will be integrated with automated workflows that select informative experiments, reconcile measurements from multiple techniques, quantify uncertainty, and update the material digital twin. Relevant measurements may include small-angle X-ray and neutron scattering, resonant soft X-ray scattering, cryogenic electron microscopy, light scattering, spectroscopy, rheology, and related methods.

Duties

• Develop, train, and validate generative and physics-informed models for the structure and behavior of soft-material and bioformulation systems.
• Create digital representations that connect formulation composition and processing conditions to material structure and predicted measurement results.
• Develop virtual instruments and inverse-modeling workflows that reconcile multimodal experimental data.
• Integrate digital-twin models with automated formulation and characterization workflows to guide experiment selection and model refinement.
• Incorporate uncertainty quantification, calibration, and validation methods so that computational predictions can be compared rigorously with experimental measurements.
• Define benchmarks for physical plausibility, reproducibility, structural diversity, and agreement with measured data.
• Produce documented code, datasets, metadata, model documentation, protocols, presentations, and peer-reviewed publications.

Required Skills, Expertise, and Qualifications

• Ph.D. completed by the start date in machine learning, computer science, physics, chemistry, materials science, chemical engineering, or a related field.
• Strong Python programming skills and experience with a modern machine-learning framework such as PyTorch, including GPU or high-performance-computing workflows.
• Experience with generative modeling, inverse problems, differentiable physics, probabilistic modeling, or related methods for scientific data.
• Experience with soft matter, self-assembly, colloids, surfactants, polymers, biomaterials, or bioformulations.
• Experience with autonomous experimentation, active learning, Bayesian optimization, laboratory automation, or simulation-to-measurement workflows is desirable.
• Demonstrated ability to conduct independent research, develop reproducible computational workflows, communicate technical results, and collaborate with experimental and computational researchers.

An Associate at NIST is not a federal employee but collaborates with NIST on research projects of mutual interest and does not work exclusively on NIST mission-related activities. If you have any questions, please contact the International and Academic Affairs Office at [e-mail] .