Advertisement Number: P.Rect./R&D/2025/062

IIT KANPUR invites application for the post of Project Post-Doctoral Fellow in the Project.

We are seeking a highly motivated Postdoctoral Researcher to join our AI4Science initiative, focusing on the intersection of molecular simulation, quantum mechanics, and machine learning.

The successful candidate will have demonstrated expertise in force-field development, with strong proficiency in quantum mechanical (QM) methods and molecular dynamics (MD) simulations. A key component of this role is the automated development of reactive force fields using Bayesian optimization and related data-driven techniques, and extending towards universal MLP.

In addition, the candidate will contribute to the discovery of next-generation materials through inverse design frameworks, integrating physics-based modeling with modern AI approaches. This work aims to accelerate materials innovation by bridging molecular-scale understanding with data-driven optimization.

Applicants should possess a strong foundation in applied mathematics and computational methods, along with a proven record of impactful research, evidenced by publications or prior project outcomes.

Preferred Qualifications:

Ph.D. in Chemical Engineering/Computational Physics/ Computational Chemistry/Computation Material Science and Engineering

Experience:

Strong background in statistical mechanics, molecular simulations and thermodynamics.

Significant experience in quantum mechanical calculations

Strong programming skills (e.g., Python, C/C++, or related)

Familiarity with Bayesian optimization, machine learning, or AI-driven modeling

Experience with reactive force fields (e.g., ReaxFF or similar frameworks).

Duration of Appointment

• The appointment for the above posts initially will be for 1 year, which will be extended with mutual consent If performance of the candidate is good,
• The post is purely temporary and on a contractual basis.
• Salary Range: 60,000/5000/85000

The department reserves the right to fix suitable criteria for short listing of eligible candidates satisfying qualifications and experience. Only short-listed candidates will accordingly be called for interview.

No TA/DA will be paid for attending the interview

Last date for receipt of application: April. 25, 2026. Interested candidates should send their application along with the resume to:

Dr. Jayant K. Singh
Department of Chemical Engineering
IIT Kanpur
E-mail: jksrecruitment@gmail.com
Ph. 0512 259 7017