Postdoctoral Researcher in Computational Chemistry: The Blau Group at Berkeley Lab is seeking multiple highly motivated postdoctoral candidates to engage in cutting-edge research in the fields of machine learning interatomic potentials (MLIPs), high-throughput workflows, chemical reaction networks, and generative models. This role offers the opportunity to deliver novel atomistic insights that will accelerate chemical discovery in areas such as battery electrolytes, catalysis, CO2 capture with molecular crystals, and nuclear nonproliferation.
Postdoctoral Researcher in ML and Computational Chemistry
Designation
Postdoctoral Researcher
Research Area
- Machine Learning in Computational Chemistry
- High-Throughput Workflows
- Chemical Reaction Networks
- Generative Models
- Open-Source Software Development
Location
Berkeley Lab, University of California
Eligibility/Qualification
- A Ph.D. in Chemistry, Physics, Materials Science, Computer Science, or a related field.
- Skills relevant to high-throughput MLIP molecular dynamics (MD) for liquid, polymeric, molecular crystal, and interfacial systems.
- Experience in automated exploration of condensed phase chemical reaction networks and kinetic modeling.
- Proficiency in MLIP training, fine-tuning, and distillation, especially in combining datasets across different systems and theoretical levels.
- Familiarity with DFT/MLIP simulations of experimental spectra (e.g., XPS, IR/Raman) and/or nonadiabatic dynamics.
Job Description
The selected candidates will:
- Conduct high-throughput MLIP-MD simulations to investigate various materials and systems.
- Automate the exploration of chemical reaction networks and contribute to kinetic modeling efforts.
- Develop and refine MLIP methodologies, optimizing their application across diverse datasets and computational frameworks.
- Validate atomistic insights through experimental correlation.
- Publish research findings and contribute to collaborative projects that advance both theory and practical applications in chemical discovery.
How to Apply
Interested candidates should prepare the following documents:
- A detailed Curriculum Vitae (CV) in PDF format.
- A cover letter or research statement describing their research accomplishments, future interests/career goals, and fit for the position.
- Names and email addresses of three references.
Please submit the application materials via the provided Google Forms link.
Last Date to Apply
Until position filled
