Your partner in computational chemistry

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 a Python Backend Developer with strong software architecture skills to help us bring the platform to the next level. 

Requirements

• Minimum 3 years of demonstrable experience in Python backend development. 
• Strong knowledge of FastAPI framework (or similar), Pydantic for data validation, and async programming with asyncio. 
• Experience with SQLAlchemy (preferably 2.0+ async) and relational database design, optimization, and querying techniques with PostgreSQL. 
• Experience designing and implementing secure RESTful API services, including authentication and authorization patterns (OAuth2, JWT, RBAC). 
• Solid understanding of Domain-Driven Design (DDD) principles: domain models, repositories, services, and use cases with clear layer separation.
• Experience with database migration tools such as Alembic. 
• Experience in good QA practices and test-first approach (TDD), using pytest for unit and integration testing. 
• Good understanding of software development best practices: clean code, KISS and SOLID principles, type safety with mypy or similar, and security by design.  
• Experience with Linux operating system, Git and Git Flow.
• Familiarity with code quality tools such as linters and formatters (ruff or similar). 
• Experience with Agile methodologies (Scrum/Kanban) and issue tracking tools. 
• Experience in teamwork collaborating within cross-functional teams. Can-do attitude and entrepreneurial mindset with excellent communication skills. 

Nice to have

• Experience with asynchronous communication using message brokers such as AWS SQS or Kafka. 
• Experience with AWS services relevant to backend development, such as S3, SQS, Secrets Manager, ECS and/or Lambda. 
• Experience with Docker/Podman and container orchestration. 
• Experience with CI/CD pipelines (GitHub Actions or similar). 
• Experience with Infrastructure as Code tools such as Pulumi or Terraform. 
• Familiarity with identity management solutions such as Keycloak or similar OpenID Connect providers. 
• Experience with access control frameworks such as Casbin or similar RBAC/ABAC solutions. 
• Experience with HPC technologies such as Slurm, AWS ParallelCluster or AWS Batch. 
• Knowledge of computational chemistry, molecular modeling, or scientific computing is a plus.
• A valuable track record of successful execution of technical projects from inception to implementation. 

Conditions

• Competitive salary, taking into account the qualifications of the candidate.
• Permanent contract.
• We are a 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/4392922009/

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. 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.

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.