Postdoc: AI/ML for Chemical Reactions & Automated Discovery

Oak Ridge National Laboratory; Oak Ridge (TN); On-site; USD 70,000 - 95,000; Full time

Benefits offered by this job

Relocation Assistance

Health Insurance

401(k) Retirement Plan

Educational Assistance

Job summary

Oak Ridge National Laboratory (ORNL) invites applications for a Postdoctoral Research Associate specializing in AI/ML for chemical reactions and automation. The role focuses on developing AI/ML methods to understand and guide chemical reactions, integrating experimental spectroscopy with molecular simulations, and building predictive models with uncertainty estimates.

Collaboration with experimental and computational researchers is essential.

Qualifications

• Ph.D. in chemical engineering, chemistry, computer science, applied mathematics, physics, or a related field.
• Experience with Python, C, and/or C++ applied programming.
• Proficiency in programming and simulation tools such as Python, C, C++, and/or ML frameworks (Scikit-learn, Keras, TensorFlow, PyTorch).
• Ability to work with experimental and computational researchers and communicate results clearly.
• Strong analytical and problem-solving skills, with the ability to work independently on complex research problems.

Responsibilities

• Develop and apply deep learning multimodal AI/ML models that combine spectroscopy data, molecular structures, reaction conditions, and simulation results.
• Prepare and organize experimental and computational datasets, including data cleaning, spectral preprocessing, quality checks, and consistent recording of experimental conditions.
• Develop Bayesian optimization and active learning methods to recommend new experimental conditions.
• Develop and demonstrate an automation pipeline that processes new data, retrain models, and recommend the experiments. Work with the experimental team to connect this pipeline with laboratory software and instruments where feasible.
• Maintain reproducible code and workflows, communicate results to the project team, and contribute to publications, presentations, and project reports.

Skills

Python

C/C++

ML frameworks

Data analysis

Independent work

Communication

Education

Ph.D. in related field

Tools

Python

C++

TensorFlow

PyTorch

Scikit-learn

Keras

Job description

Oak Ridge National Laboratory (ORNL) invites applications for a Postdoctoral Research Associate specializing in AI/ML for chemical reactions and automation. The role focuses on developing AI/ML methods to understand and guide chemical reactions, integrating experimental spectroscopy with molecular simulations, and building predictive models with uncertainty estimates.

Collaboration with experimental and computational researchers is essential.