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Senior Scientist, Machine Learning for Chemical Reactions

Date: Feb 19, 2021

Location: Oak Ridge, TN, US, 37831

Company: Oak Ridge National Laboratory

Requisition Id 4329 


The Computational Chemistry and Nanomaterials Sciences Group at Oak Ridge National Laboratory is seeking a highly motivated senior scientist to deliver groundbreaking chemical and nanomaterials science at the forefront of the field through high-performance computing (HPC) and data science. This group leads and contributes to the development of first-principles electronic structure methods including Quantum Monte Carlo, numerical techniques for strongly correlated lattice models, and machine learning methods for simulation and experimental data. Examples of scalable codes for HPC platforms currently developed include QMCPACK and DCA++, among others.

Specific areas of interest include:

  • Method development for machine learning-based exploration of potential energy surfaces and  chemical reaction networks
  • Born-Oppenheimer molecular dynamics simulations and/or free energy perturbation and other methods of predicting chemical reaction mechanisms in silico
  • Development for cheminformatics packages such as RDKit or ASE

This position will be part of the Advanced Computing for Physical Sciences Section within the Computational Sciences & Engineering Division (CSE).

The Advanced Computing Methods for Physical Sciences Section delivers multiscale, multifidelity computational models and systems developing algorithms and analytics for physical sciences.


CSE focuses on transdisciplinary computational science and analytics at scale to enable scientific discovery across the physical sciences, engineered systems, and biomedicine and health sciences. It provides foundations and advances in quantum computation and information science and develops community applications, data assets, and technologies to advance crosscutting science outcomes.


Major Duties/Responsibilities:

We are seeking a recognized leader in their area of technical expertise that will initiate, lead and perform independent R&D on an ongoing basis.  

Responsibilities for this position include working closely with the project team to create, evaluate, and publish novel research ideas, supervise and mentor students, and collaborate with our partners and sponsors. Research activities include, but are not limited to:

  • Development and evaluation of scalable computer code for the generation and exploration of chemical reaction networks
  • Develop atomistic simulation software for leadership class high performance computing facilities available at ORNL and other DOE leadership computing facilities
  • Publishing papers in high-quality refereed journals and conferences such as journals from the American Chemical Society, the American Physical Society, SIAM Journal on Computing, etc.
  • Actively collaborating with industry, academia, government labs, and applications developers in a variety of venues.
  • Contributing to research proposals and reporting to major funding agencies. 


Basic Qualifications Required:

  • Requires a Ph.D. in computational chemistry, molecular or solid state physics, computer science, or a related discipline, and at least 6+ years of relevant research experience, beyond the PhD.
  • A well established track record of research in an area relevant to one or more areas of expertise of the group.
  • Knowledge of machine learning techniques for atomic-scale simulations and chemical reaction networks.


Preferred Qualifications:

  • The ability to take initiative on research insights to bring them to fruition through publication or demonstration on mission applications.
  • Excellent interpersonal skills, oral and written communication skills, and strong personal motivation.
  • Ability to function well in a fast-paced research environment, set priorities to accomplish multiple tasks within deadlines, and adapt to ever changing needs. 


Benefits at ORNL

UT Battelle offers an exceptional benefits package to include matching 401K, Pension Plan, Paid Vacation and Medical / Dental plan. Onsite amenities include Credit Union, Medical Clinic, and free Fitness facilities.   



UT-Battelle offers a generous relocation package to ease the transition process. Domestic and international relocation assistance is available for this position.

For more information about our benefits, working here, and living here, visit the “About” tab at


This position will remain open for a minimum of 5 days after which it will close when a qualified candidate is identified and/or hired.

We accept Word (.doc, .docx), Adobe (unsecured .pdf), Rich Text Format (.rtf), and HTML (.htm, .html) up to 5MB in size. Resumes from third party vendors will not be accepted; these resumes will be deleted and the candidates submitted will not be considered for employment.

If you have trouble applying for a position, please email

ORNL is an equal opportunity employer. All qualified applicants, including individuals with disabilities and protected veterans, are encouraged to apply.  UT-Battelle is an E-Verify employer.

Nearest Major Market: Knoxville