Computational Materials Scientist (DFT, MD and ML for Battery Materials) at SES AI, Woburn, Massachusetts
Job Description
SES AI’s Prometheus team is hiring a computational materials scientist near Boston to combine physics-based simulation (DFT, molecular dynamics and quantum modelling) with AI-assisted materials prediction. The scientist simulates electrolytes, coatings and electrodes, develops ML force fields and surrogate models, generates training data for property-prediction models and battery-domain LLM features, and automates the workflows. A PhD is required.
At a glance
- Role: Computational Materials Scientist
- Location: Woburn, Massachusetts, USA (on site or hybrid)
- Posted: 3 December 2025 (still listed)
- Pay: $180,000 to $200,000
- Apply: open until filled (re-checked 13 October 2026)
About the computational role
- Run and oversee DFT, MD and QM simulations of electrolytes, coatings and electrodes
- Develop ML force fields and surrogate models for multiscale simulation
- Generate structured simulation data for AI property prediction and screening
- Contribute to battery-domain LLM and prediction features
- Automate workflows and work with experimental teams
Who SES is looking for
The posting says it would especially welcome people from national laboratories, AI-for-materials companies such as XtalPi or Entalpic, or strong battery modelling groups, and describes the role as a core data-driven modeller who executes and automates complex simulations.
What SES AI is looking for
- A PhD in mechanical engineering, materials science, chemical engineering or a related computational field
- Extensive atomistic and quantum simulation with VASP, Quantum Espresso and MD
- Computational work on batteries or fuel cells
- Strong Python with Pandas and TensorFlow
- Developing or using ML force fields and surrogate models
Nice to have
- Battery-domain LLM or property-prediction work
- Mixed computational and experimental settings
- R, SQL, MATLAB or forecasting libraries
Pay and location
SES AI lists a salary range of $180,000 to $200,000, plus equity and benefits.
How to apply
Apply through the official SES AI job posting. SES AI’s posting does not give a closing date, so the role is open until filled; ResearchJobs.in will re-check this listing on 13 October 2026. Check the posting for location and work-authorisation details before you apply.
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Hiring institution: SES AI
Official advertisement: boards.greenhouse.io
How to prepare for this application
- ML potentials: show an ML force field you trained and how you validated it.
- Electrolytes: simulation of solvation and interfaces is directly relevant.
- Automation: bring workflow code (for example with ASE or pymatgen).
- Older posting: it was first posted in December 2025; check it is still open.
About SES AI
SES AI is a NYSE-listed battery company that uses machine learning in materials discovery. It says its Li-metal and Li-ion cells are the first to use electrolyte materials discovered by AI.
