Generative Ai Chemistry Jobs in Reston, VA (NOW HIRING)

Description
PREP Research Associate
This position is part of the National Institute of Standards and Technology (NIST) Professional Research Experience Program (PREP). NIST recognizes that its research staff may want to collaborate with researchers at academic institutions on specific projects of mutual interest and, therefore, requires those institutions to be recipients of a PREP award. The PREP program involves staff from a wide range of backgrounds conducting scientific research across various fields. Individuals in this position will perform technical work supporting the collaboration's scientific research.
Research Title:
Bioformulation Digital Twin Developer
The work will entail:
The work will support the NIST FRAME (Foundational Representation and Assimilation for Multimodal Experiments) program, which is developing a modeling and simulation ecosystem centered on a coherent material digital twin. The associate will develop and validate generative AI and physics-grounded modeling approaches that reconcile multimodal measurements, including SAXS, SANS, RSoXS, Cryo-EM, light scattering, and related observables. Initial demonstrations will focus on bioformulations and related soft nanocarrier platforms, with an emphasis on reproducible computational workflows, uncertainty quantification, and close collaboration with experimental and instrument teams.
U.S. Citizen Preferred
Key responsibilities will include but are not limited to:
§ Develop, train, and validate generative models for 3D structure and mesostructure of soft matter systems, with an initial emphasis on bioformulations and related nanocarrier platforms.
§ Design model architectures and training pipelines, including VAE and latent-variable models, diffusion and score-based models, autoregressive models, normalizing flows, or related approaches.
§ Create representations that bridge cartoon or parametric structure generators, material digital twin representations, and experimental signatures such as SAXS, SANS, RSoXS, Cryo-EM, and light scattering.
§ Incorporate uncertainty quantification, calibration, and validation workflows so that model outputs can be compared rigorously with experimental observables.
§ Define metrics and benchmarks for physical plausibility, diversity, reproducibility, and fidelity to measured data.
§ Collaborate with experimentalists and instrument teams to close the loop between formulation, structure, measurement, analysis, and model update.
§ Present results at internal meetings and occasional meetings with external stakeholders, including collaborators in measurement science, materials modeling, and user-facility instrumentation.
§ Produce open and reproducible research outputs, including documented code, datasets and metadata, model cards or equivalent documentation, protocols, and publications.
§ Ensure that results, protocols, software, datasets, metadata, and documentation are archived or otherwise transmitted to the larger organization.
Qualifications
§ PhD 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 stack, including PyTorch and GPU or HPC workflows.
§ Demonstrated ability to execute independent research, communicate results, and publish in peer-reviewed venues.
§ Demonstrated experience in generative modeling for scientific data is strongly preferred.
§ Experience with generative AI for scientific or physical systems, including 3D fields, images or volumes, point clouds, graphs, or related structured representations, is highly desired.
§ Experience with soft matter, self-assembly, colloids, surfactants, polymers, biomaterials, or bioformulations is highly desired.
§ Experience with inverse problems or simulation-to-measurement workflows, including learned forward models, differentiable physics, or amortized inference, is highly desired.
§ Experience with scientific data engineering, including dataset versioning, provenance, metadata, or reproducible research workflows, is highly desired.
§ Strong oral and written communication skills and ability to work collaboratively with experimentalists, instrument scientists, and computational researchers.
Application Instructions
Please upload the following with your application:
• CV/Resume
*Please limit C.V to 3 pages only and ONLY include a valid email address for your contact info. Your resume will not be considered if the following information is included on your CV/resume.
• Self portraits
• Phone number
• Home address/Country
• Citizenship status
• Languages spoken
• Sex/Gender
Privacy Act Statement
Authority: 15 U.S.C. § 278g-1(e)(1) and (e)(3) and 15 U.S.C. § 272(b) and (c)
Purpose: The National Institute for Standards and Technology (NIST) hosts the Professional Research Experience Program (PREP) which is designed to provide valuable laboratory experience and financial assistance to undergraduates, post-bachelor's degree holders, graduate students, master's degree holders, postdocs, and faculty.
PREP is a 5-year cooperative agreement between NIST laboratories and participating PREP Universities to establish a collaborative research relationship between NIST and U.S. institutions of higher education in the following disciplines including (but may not be limited to) biochemistry, biological sciences, chemistry, computer science, engineering, electronics, materials science, mathematics, nanoscale science, neutron science, physical science, physics, and statistics. This collection of information is needed to facilitate administrative functions of the PREP Program.
Routine Uses: NIST will use the information collected to perform the requisite reviews of the applications to determine eligibility, and to meet programmatic requirements. Disclosure of this information is also subject to all the published routine uses as identified in the Privacy Act System of Records Notices: NIST-1: NIST Associates.
Disclosure: Furnishing this information is voluntary. When you submit the form, you are indicating your voluntary consent for NIST to use of the information you submit for the purpose stated.