We are seeking an R&D Engineer with a strong background in computational chemistry and a passion for integrating molecular modeling with data-driven approaches . This position focuses on applied research , where you will design, develop, and validate cutting-edge tools for molecular design and characterization . Beyond research, you will help transform these tools into production-ready solutions that accelerate the discovery and design of new materials and chemicals for real-world applications.

We expect candidates to be comfortable navigating interdisciplinary challenges , collaborating with chemists, physicists, and data scientists to bridge molecular modeling and data science, solve complex scientific problems, and deliver innovative solutions.

Key Responsibilities

• Molecular modeling: Use molecular modeling methods, particularly molecular dynamics (MD), to characterize molecular systems and produce high-quality datasets.

• Machine Learning: Develop, train, and optimize machine learning models for chemical property prediction and structure–property relationship analysis.

• Chemical Space Exploration: Apply advanced algorithms for chemical space exploration, including generation of molecules and screening for desired properties.

• Integration and screening :

  Connect data-driven approaches with molecular simulations to accelerate property prediction and material discovery via high-throughput screening.

• Scalability & Deployment: Contribute to transitioning research prototypes into scalable, production-ready solutions for industrial applications.

• Documentation & Reproducibility : Ensure proper documentation of models, workflows, and datasets for reproducibility and compliance with best practices.

Qualifications

Technical Qualifications

• Education : PhD in Chemistry, Physics, or a related STEM discipline.
• Molecular Modeling : Hands-on experience in computational modeling, particularly molecular dynamics using tools such as GROMACS or LAMMPS.
• Machine Learning: Proven experience in machine learning theory and applications for chemistry, e.g. property prediction and structure-activity relationships.
• Generative Methods : Expertise in chemical space exploration and molecule generation.
• Domain Knowledge: Experience with polymers and surfactants (concerning both simulation and data-driven approaches) is highly valued, but not strictly required.
• Programming Skills : Proficiency in Python and common cheminformatics and ML frameworks (e.g., RDKit, Scikit-learn, MDAnalysis), with experience using Git.
• Scientific Computing : Familiarity with scientific computing and numerical methods, and HPC computing environments for large-scale simulations and model training.

Soft Skills & Professional Attributes

• Problem-Solving : Ability to learn new topics quickly and solve complex problems.
• Engagement : Motivation to meet project deadlines and promptly address customers’ needs.
• Adaptability : Capacity to adjust to evolving project needs and dynamic research environments.
• Collaboration : Effective team player with experience working in interdisciplinary environments.
• Communication : High level of English, both written and oral; good presentation skills.

Why Join Us?

• Innovation : Contribute to cutting-edge projects at the intersection of AI and molecular science.
• Impact : Work on impactful industrial applications with real-world relevance.
• Growth & Culture : Join a dynamic, growing company with a collaborative team that values innovation, continuous learning, and personal development.

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