R&D Engineer for 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
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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