Postdoctoral Fellow in Mechanical Engineering (Harvard University )

Harvard John A. Paulson School of Engineering and Applied Sciences – Materials Intelligence Research Group, Prof. Boris Kozinsky Position Type: Postdoctoral Fellow (Full-time) Start Date: Flexible, preferably as soon as possible Salary Range: $67,600 – $91,826 (dependent on experience and qualifications) Research Focus / Responsibilities Develop and apply machine learning methods for materials modeling: Equivariant neural networks (NequIP, Allegro) for interatomic potentials ML-accelerated large-scale dynamics simulations in LAMMPS Quantifying uncertainty of ML predictions Development of ML-based exchange-correlation functionals (CIDER formalism) for quantum chemistry applications: Training sets using high-order quantum calculations Modifying electronic structure software (Quantum Espresso, PySCF, GPAW) Computational materials physics and chemistry simulations for polarization, magnetization, catalysis, and energy storage materials Qualifications Required: PhD in Physics, Chemistry, Materials Science, Computer Science, Applied Mathematics, or related field by start date Experience with machine learning interatomic potentials, molecular dynamics, parallel computing (CPU/GPU), and first-principles calculations Preferred: Experience modifying DFT/quantum chemistry software Fluency with electronic structure theory and quantum chemistry Experience with ML regression methods Application Instructions Submit the following: Curriculum Vitae Cover Letter summarizing experience List of 3 reference contacts Up to 3 publications (optional) Contact: Prof. Boris Kozinsky – bkoz@g.harvard.edu EEO Statement Harvard University is an equal opportunity employer, committed to non-discrimination and fostering a diverse and inclusive research environment. If you apply for this position please say you saw it on Engineeroxy

Harvard John A. Paulson School of Engineering and Applied Sciences – Materials Intelligence Research Group, Prof. Boris Kozinsky

Position Type: Postdoctoral Fellow (Full-time)
Start Date: Flexible, preferably as soon as possible
Salary Range: $67,600 – $91,826 (dependent on experience and qualifications)

Research Focus / Responsibilities

Develop and apply machine learning methods for materials modeling:
- Equivariant neural networks (NequIP, Allegro) for interatomic potentials
- ML-accelerated large-scale dynamics simulations in LAMMPS
- Quantifying uncertainty of ML predictions
Development of ML-based exchange-correlation functionals (CIDER formalism) for quantum chemistry applications:
- Training sets using high-order quantum calculations
- Modifying electronic structure software (Quantum Espresso, PySCF, GPAW)
Computational materials physics and chemistry simulations for polarization, magnetization, catalysis, and energy storage materials

Qualifications

Required:

PhD in Physics, Chemistry, Materials Science, Computer Science, Applied Mathematics, or related field by start date
Experience with machine learning interatomic potentials, molecular dynamics, parallel computing (CPU/GPU), and first-principles calculations

Preferred: