Postdoctoral Scholar

The Energy Technologies and Systems Division at Lawrence Berkeley National Laboratory is seeking a Postdoctoral Scholar to join the Jain (Hacking Materials) group within the Applied Energy Materials group at the frontier of autonomous science across two projects. The primary assignment for the first 9 months is A-WILD (AI-driven Workflows for Intelligent Lab Discovery), a DOE Genesis Mission project building a self-improving, closed-loop discovery engine that couples AI hypothesis generation with the A-Lab, Berkeley Lab's fully autonomous laboratory for inorganic materials synthesis and characterization.

You will build simulation agents that predict materials properties (such as Li-ion conductivity in solid electrolytes) autonomously and at scale, validate them against thousands of real A-Lab experiments, and connect them into live experimental campaigns so that AI checks every candidate before it reaches the robot deployed on the Genesis American Science Cloud with the Materials Project as computational backbone.

You will then transition to PANDORA, an ARPA-E-funded closed-loop AI platform for catalyst discovery targeting CO2 conversion to fuels and chemicals, where the group leads the computational task: first-principles active-site descriptor models, high-throughput screening with machine-learned interatomic potentials, and a dedicated catalysis database. This position is ideal for a computational scientist eager to demonstrate, quantitatively, that AI can drive scientific discovery faster than pure human iteration.

This position has an anticipated start date of November 1, 2026.

We’re here for the same mission, to bring science solutions to the world. Join our team and YOU will play a supporting role in our goal to address global challenges! Have a high level of impact and work for an organization associated with 17 Nobel Prizes!

We invest in our postdoctoral scholars by offering benefits and resources designed to support your well-being, professional growth, and life outside of work:

• Retirement savings through the UC Defined Contribution Safe Harbor Plan, with additional voluntary UC retirement savings options available.
• 24 days of Personal Time Off (PTO) per fiscal year, plus sick leave and paid holidays .
• Eight weeks of Postdoctoral Paid Family Leave for qualifying family and parental needs.
• Opportunities to connect, network, and grow through the Berkeley Lab Postdoc Association , including social events, professional development, and scientific exchange.
• A collaborative and inclusive culture where you can grow your research career and belong.

Develop autonomous simulation agents that predict Li-ion conductivity and related properties for candidate compositions, returning a value, an error estimate, and a full record of how it was computed.

Build and scale MLIP/MD/DFT workflows (e.g., atomate2, MACE/CHGNet/UMA-class potentials) to hundreds of compositions on HPC.

Validate predictions against A-Lab experimental campaigns and integrate simulation agents into live campaigns through AlabOS APIS.

Compute first-principles active-site descriptors for $ ext{CO}_2$ conversion catalysts (vacancy formation energies, adsorption energies, metal-support interactions) and correlate them against measured kinetic parameters.

Contribute to multi-agent hypothesis generation and validation architectures and to a curated catalysis database supporting AI-driven catalyst design.

Release data, workflows, and benchmarks via the Materials Project and Genesis AmSC; publish in peer-reviewed journals and present at conferences.

Ph.D. in Materials Science, Chemistry, Physics, Computer Science, or a related field.

Experience with MLIPs and DFT workflows (e.g., VASP, atomate2).

Experience running and scaling simulations on HPC.

Broad knowledge of solid-state materials science.

Ability to work independently within a large multi-institutional team.

Experience with agentic frameworks.

Cover Letter - Describe your interest in this position and the relevance of your background.

Curriculum Vitae (CV) or Resume.

Application date: Applications will be accepted until the job posting is removed.

Appointment type: This is a full-time, 2 year, postdoctoral appointment with the possibility of renewal based upon satisfactory job performance, continuing availability of funds and ongoing operational needs. You must have less than 3 years of paid postdoctoral experience. Salary for…