R&D Engineer for AI Applications in Computational Chemistry

About Nextmol

Nextmol is a spin-off company of the Barcelona Supercomputing Center, offering advanced services in Molecular Simulation and Artificial Intelligence applied to chemistry. We are developing a cutting-edge software platform designed to accelerate the design and discovery of new chemical compounds. Our mission is to support the chemical industry in its green and digital transition, by enabling a faster development of sustainable chemicals to achieve circular economy and climate neutrality, comply with regulatory framework, and meet current consumer demands.

Job Description

We are seeking an R&D Engineer with a strong background in Artificial Intelligence and a passion for applying these skills to computational chemistry. This position focuses on applied research, where you will design, develop, and validate cutting-edge AI models for molecular design , property prediction , and chemical space exploration . Beyond research, you will help transform these models 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 AI and molecular science, solve complex scientific problems, and deliver innovative solutions.

Key Responsibilities

AI algorithms : Design, implement, and optimize AI algorithms, particularly in the domain of physical chemistry.

Generative Models : Investigate and apply state-of-the-art generative models for molecular design, with a particular focus on polymers and surfactants.

Integration : Collaborate with chemists and physicists to integrate AI into computational chemistry workflows. Translate domain-specific requirements into AI model design and vice versa.

Scalability : Develop scalable software solutions for chemical simulations and data analysis.

Documentation : Ensure proper documentation of algorithms and workflows for reproducibility and scalability.

Qualifications

Technical Qualifications

Education : PhD in Mathematics, Computer Science, Physics, Chemistry, or related field.

AI Expertise : Proven experience in the development, optimization and application of AI algorithms, especially in physical chemistry contexts. Deep understanding of the mathematical and algorithmic foundations.

Generative AI applied to Chemistry : Strong theoretical and practical expertise in Generative AI, with demonstrated experience applying these techniques to molecular property prediction, structure generation, or reaction modeling.

Programming Skills : Proficiency in Python and common data science frameworks (e.g., Scikit-learn, PyTorch), with experience in version control using Git.

Scientific Computing : Familiarity with scientific computing and numerical methods.

Domain Knowledge : Experience with chemistry-related datasets and simulation tools (e.g. GROMACS) is a plus.

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.

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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