Postdoc: ML-Driven Molecular Dynamics in Materials Chemistry

Argonne National Laboratory; Lemont (IL); On-site; USD 73,000 - 121,000; Full time

Job summary

Argonne National Laboratory's Materials Science Division invites applications for a Postdoctoral Appointee to advance computational materials chemistry and atomistic modeling. You will run MD simulations with classical and ML potentials, apply free energy methods, and collaborate with experimental teams to connect theory with data.

The role emphasizes developing workflows, interpreting results, and publishing findings, with a commitment to Argonne's core values and a rigorous on-site work

Qualifications

• PhD in chemistry, materials science, physics or related field, or recent completion within 0–5 years.
• Experience designing, performing, and analyzing classical or ab initio MD simulations.
• Familiarity with free energy methods and applying them to molecular systems.
• Proficiency in Python or Julia; Linux HPC experience; strong communication skills.

Responsibilities

• Perform nonequilibrium molecular dynamics simulations using conventional force fields and machine learning potentials.
• Apply free energy and enhanced sampling methods to study molecular systems.
• Collaborate with a multidisciplinary team and communicate results through publications and talks.

Skills

Molecular dynamics

Free energy methods

Python

Julia

Linux HPC

Collaboration

Scientific communication

Education

PhD in chemistry/materials science/physics

Tools

Python

Julia

Linux

HPC

Job description

Argonne National Laboratory's Materials Science Division invites applications for a Postdoctoral Appointee to advance computational materials chemistry and atomistic modeling. You will run MD simulations with classical and ML potentials, apply free energy methods, and collaborate with experimental teams to connect theory with data.

The role emphasizes developing workflows, interpreting results, and publishing findings, with a commitment to Argonne's core values and a rigorous on-site work