Using Artificial Intelligence to Predict Chemistry
This grant will fund AI research using deep learning to predict chemical reactions, properties, and spectra, potentially exceeding current knowledge.
This grant is no longer accepting proposals
NRC Research Associateship Programs has archived this opportunity.
Funder: NRC Research Associateship Programs
Due Dates: February 1, 2025 | May 1, 2025 | August 1, 2025 | November 1, 2025
Funding Amounts: Stipend approximately $82,764 per year plus $3,000 travel allowance; typical appointment duration 2 years.
Summary: Supports postdoctoral research using AI and deep learning to predict chemical reactions, properties, and spectra at NIST, leveraging large chemical datasets and computational resources.
Key Information: Open to U.S. citizens with a doctoral degree earned within the last 5 years; applicants from computer science, physics, mathematics, and related fields encouraged; NIST participates in February and August review cycles.
Description
This fellowship opportunity at the National Institute of Standards and Technology (NIST) supports research focused on applying artificial intelligence, specifically deep neural networks, to understand and predict chemical structures, reactions, and properties. The research aims to develop AI models that can learn from extensive chemical data sets—far larger than a human can process—to predict chemical reactions comprehensively and potentially reveal deeper insights into reaction classes beyond current scientific knowledge.
A key application is generating theoretical mass spectra for molecules not yet included in the NIST mass spectral libraries, which are widely used by scientists globally. NIST provides access to high-quality chemical data, including millions of reaction measurements and retention indices, as well as substantial computational resources such as GPU clusters and cloud access. The research group maintains Python libraries and computational tools to facilitate machine learning on this data.
Applicants will join a vibrant community of over 100 scientists in the NIST artificial intelligence interest group, engaging in seminars, meetings, and collaborations. While chemistry knowledge is beneficial, it is not required; candidates with backgrounds in computer science, physics, mathematics, or related disciplines are strongly encouraged to apply.
