Postdoc: AI/ML for Chemical Reactions & Automation

UT-Battelle; Oak Ridge (TN); In loco; USD 70.000 - 90.000; Tempo pieno

Vantaggi offerti da questo lavoro

Health insurance

Retirement plan

Relocation assistance

Flexible work hours

Descrizione del lavoro

UT-Battelle/ORNL seeks a Postdoctoral Research Associate to advance AI/ML methods for understanding and guiding chemical reactions. The role combines spectroscopy data and molecular simulations to build predictive models and guide new experiments using Bayesian optimization and active learning.

The successful candidate will develop automated workflows, model training, and experimental recommendations in close collaboration with experimental and computational researchers at Oak Ridge National

Competenze

• 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.

Mansioni

• Develop and apply deep learning multimodal AI/ML models that combine spectroscopy data, molecular structures, reaction conditions, and simulation results to understand chemical reactions and guide new experiments.
• 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.
• Maintain reproducible code and workflows, communicate results to the project team, and contribute to publications, presentations, and project reports.

Conoscenze

Python

C

C++

ML frameworks

Data analysis

Communication

Formazione

PhD in a related field

Strumenti

HPC

GPU computing

Descrizione del lavoro

UT-Battelle/ORNL seeks a Postdoctoral Research Associate to advance AI/ML methods for understanding and guiding chemical reactions. The role combines spectroscopy data and molecular simulations to build predictive models and guide new experiments using Bayesian optimization and active learning.

The successful candidate will develop automated workflows, model training, and experimental recommendations in close collaboration with experimental and computational researchers at Oak Ridge National