Research Scientist – Computational Chemistry/Materials Science

Prescience Insilico; Bengaluru; On-site; INR 1,200,000 - 1,800,000; Full time

Job summary

Prescience Insilico in Bengaluru seeks a PhD-level Computational Chemist/Materials Scientist to drive R&D on complex fluids, polymers and biomolecules. You will conduct independent research using particle-based methods, and contribute to development and promotion of the PRinS3 platform through presentations and demos to academia and industry.

Candidates should have MSc and PhD in relevant fields, strong ML for materials and molecular simulations, hands-on use of GROMACS, LAMMPS and Quantum

Qualifications

• M. Sc and PhD in Computational Chemistry, Material Science.
• PhD or experience should be in the development and use of Machine Learning for materials and molecular simulation methods like molecular dynamics, Monte Carlo, Mesoscale Simulations for polymers, complex fluids, surfactants, and molecular systems.
• Hands-on experience in using machine learning, deep learning methods and molecular modeling software like GROMACS, LAMMPS, Quantum Espresso etc.
• Excellent presentation skills and fluency in English
• Programming skills - Python, C/C++, Shell Scripting
• Experience with machine learning algorithms is required
• 1-2 years of experience working in industry or as a post‑doc will be a plus
• Skilled in presentations/Demo
• Experience in High-Performance Computing and Cloud Computing is a plus
• Skilled to install software on Workstation/HPC/Server, debug technical issues
• Ability to travel alone across India
• Ability to work flexible hours

Responsibilities

• Lead R&D projects on computational chemistry and materials science for complex fluids, polymers, and biomolecules.
• Develop and extend PRinS3 platform; deliver demos and presentations to academia and industry.
• Publish research results in collaboration with customers and colleagues.
• Collaborate with pharma, materials, chemical, and energy industries to accelerate R&D through AI/ML and simulations.
• Mentor junior researchers and coordinate with cross-functional teams.

Skills

Machine learning for materials

Molecular dynamics

GROMACS

LAMMPS

Quantum Espresso

Python

C/C++

Shell scripting

English fluency

Presentation skills

Travel availability

HPC/Cloud computing

Education

M. Sc and PhD in Computational Chemistry, Material Science

Tools

GROMACS

LAMMPS

Quantum Espresso

Job description

About The Job

Only apply if you are trained in Computational Chemistry/Materials Science. Your application will be selected if you have carried out projects, done your PhD or have experience working in these areas.

About Us

At Prescience Insilico, we are at the forefront of innovation in scientific software solutions. We specialize in creating cutting-edge software tools tailored for the R&D in the Life Science and Materials Science industries and academia. Our mission is to empower researchers, scientists, and institutions with the tools they need to accelerate discoveries and breakthroughs in these critical fields. We also collaborate with the pharma, materials, chemical, and energy industries to accelerate their R&D through AI/ML and computational modeling and simulations.

About The Job

Only apply if you are trained in Computational Chemistry/Materials Science. Your application will be selected if you have carried out projects, done your PhD or have experience working in these areas.

About Us

At Prescience Insilico, we are at the forefront of innovation in scientific software solutions. We specialize in creating cutting-edge software tools tailored for the R&D in the Life Science and Materials Science industries and academia. Our mission is to empower researchers, scientists, and institutions with the tools they need to accelerate discoveries and breakthroughs in these critical fields. We also collaborate with the pharma, materials, chemical, and energy industries to accelerate their R&D through AI/ML and computational modeling and simulations.

Job Description

The role requires a deep understanding of Computational Chemistry and Materials Science in the domain of complex fluids, polymers, and biomolecules. You will be working on R&D projects using cutting-edge particle-based computational methods, performing independent research, and delivering research projects to our customers. You will also be responsible for the development of PRinS3 platform and promoting the platform by giving presentations and demos of the platform to academia and industry. This role also involves working on publication-quality research work in collaboration with colleagues, customers, or others.

Required

• M. Sc and PhD in Computational Chemistry, Material Science.
• PhD or experience should be in the development and use of Machine Learning for materials and molecular simulation methods like molecular dynamics, Monte Carlo, Mesoscale Simulations for polymers, complex fluids, surfactants, and molecular systems.
• Hands‑on experience in using machine learning, deep learning methods and molecular modeling software like GROMACS, LAMMPS, Quantum Espresso etc.
• Excellent presentation skills and fluency in English
• Programming skills - Python, C/C++, Shell Scripting
• Experience with machine learning algorithms is required
• 1-2 years of experience working in industry or as a post‑doc will be a plus
• Skilled in presentations/Demo
• Experience in High-Performance Computing and Cloud Computing is a plus
• Skilled to install software on Workstation/HPC/Server, debug technical issues
• Ability to travel alone across India
• Ability to work flexible hours