Job Description

Postdoctoral Scholar in AI-Driven Molecular Simulation and Biomolecular Modeling

Department of Chemistry
Case Western Reserve University

The Wang Research Group in the Department of Chemistry at Case Western Reserve University invites applications for two postdoctoral scholar positions in the area of artificial intelligence for molecular simulation. The successful candidates will contribute to research at the interface of machine learning, computational chemistry, and biomolecular simulation.

Current Research Directions

• AI-guided enhanced sampling for rare-event molecular dynamics
• Machine learning methods for coarse-grained biomolecular modeling
• Generative and diffusion models for molecular simulation
• Causal discovery and mechanistic interpretation of biomolecular dynamics
• Applications to protein conformational change, ligand binding, intrinsically disordered proteins, and RNA systems

The postdoctoral scholar will work closely with Prof. Yihang Wang and collaborators across chemistry, biology, computer science, and medicine.

Responsibilities

• Develop and apply machine learning methods for biomolecular simulation and analysis
• Perform large-scale molecular dynamics simulations and computational studies
• Design, implement, and benchmark algorithms in Python and related scientific computing environments
• Publish research findings in peer-reviewed journals and present at conferences
• Contribute to collaborative grant proposals and interdisciplinary research projects
• Mentor graduate and undergraduate students in the group

Required Qualifications

• Ph.D. in chemistry, chemical physics, biophysics, computational biology, computer science, applied mathematics, or a closely related field by the start date
• Strong background in at least one of the following areas: molecular simulation, machine learning, computational chemistry, statistical physics, or scientific computing
• Experience with programming in Python and common machine learning or simulation frameworks
• Excellent written and oral communication skills

Preferred Qualifications

• Experience with molecular dynamics packages such as OpenMM, GROMACS, or LAMMPS
• Experience with machine learning frameworks such as PyTorch or JAX
• Familiarity with enhanced sampling, coarse-grained modeling, graph neural networks, diffusion models, or uncertainty quantification
• Demonstrated record of peer-reviewed publications

Appointment

This is a full-time, 12-month appointment for one year, with the possibility of renewal contingent upon satisfactory performance and available funding.

Salary and Benefits

In compliance with the City of Cleveland’s Pay Transparency Ordinance (effective October 27, 2025), the annual starting base salary range for this position is $55,000 - $63,480. CWRU considers factors such as (but not limited to) the specific grant funding and the terms of the research grant when extending an offer. Postdocs receive individual and family healthcare benefits, life insurance, and employee assistance.

Postdoctoral scholars at CWRU receive healthcare benefits, life insurance, and other university benefits.

Application Instructions

1. Cover letter describing research interests and fit with the position
2. Curriculum vitae
3. Brief statement of past research and future interests
4. Contact information for two references

Equal Employment Opportunity Statement

Case Western Reserve University is an equal opportunity employer. All applicants are protected under federal and state laws and university policy from discrimination based on race, color, religion, sex, sexual orientation, gender identity or expression, national or ethnic origin, protected veteran status, disability, age and genetic information.

Reasonable Accommodation Statement:

Case Western Reserve University complies with the Americans with Disabilities Act regarding reasonable accommodations for applicants with disabilities. Applicants requiring a reasonable accommodation for any part of the application and hiring process should contact the Office of Equity by phone at 216.368.3066 or by email at equity@case.edu Determinations as to granting reasonable accommodations for any applicant will be made on a case-by-case basis.