Your partner in computational chemistry

About Nextmol

Nextmol is a spin-off company of the Barcelona Supercomputing Center. It develops a Software-as-a-Service platform that provides molecular modeling and artificial intelligence tools to accelerate the design of better and greener chemicals.

We are looking for an HPC Sysadmin to help us to bring the platform to the next level.

Requirements

• 4+ years of experience operating and evolving on‑premise HPC clusters, with ownership of hardware lifecycle, networking, high availability, monitoring, and performance optimization.
• Strong expertise administering and tuning Slurm at scale:
  – Scheduling policies, QoS, fairshare;
  – Resource accounting, capacity planning, and performance troubleshooting
• Proven experience designing and operating distributed storage for HPC
   (e.g., Lustre, BeeGFS, Ceph, or equivalent).
• Automation and Infrastructure as Code skills using Pulumi, Ansible, Packer, or equivalent, with strong scripting in Bash, Python, or similar.
• Experience with virtualization, containers, and provisioning tools:
  – Proxmox, Docker/Podman;
  – xCAT, Foreman, or similar
• Expert Linux system administration skills (Rocky Linux, AlmaLinux), including tuning and security best practices.
• Strong collaboration and communication skills, ability to work autonomously, and act as a technical reference within cross‑functional teams.

Nice to have

• Hands-on experience with monitoring and reporting platforms: Grafana, XDMoD, Prometheus, or equivalent.
• Hands-on experience extending on‑prem HPC environments to the cloud using AWS bursting, including hybrid Slurm setups, GPU-enabled images, EBS performance tuning, and cost optimization.
• Solid experience with AWS infrastructure and networking:
  – VPC design, site-to-site VPN, Transit Gateway;
  – Reliable on‑prem ↔ cloud connectivity.
• Track record delivering complex HPC infrastructure projects end to end.
• Experience with GPU-heavy workloads, or research environments.

Conditions

• Competitive salary, taking into account the qualifications of the candidate.
• Permanent contract.
• We are a small but very motivated team. You will be working in a growing company with great potential to advance personally and professionally.

Apply through Linkedin Easy Apply: https://www.linkedin.com/jobs/view/4370543970

To apply for the position, please send your CV and a motivation letter to info[at]nextmol.com.
By submitting your information you agree to Nextmol’s Privacy Policy.

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 molecular modeling and data 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.

To apply for the position, please send your CV and a motivation letter to info[at]nextmol.com.
By submitting your information you agree to Nextmol’s Privacy Policy.

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.

To apply for the position, please send your CV and a motivation letter to info[at]nextmol.com.
By submitting your information you agree to Nextmol’s Privacy Policy.