/Data Scientist computational chemistry and ML techniques

Data Scientist computational chemistry and ML techniques

Research & development - Gent | About a week ago

As a Data Scientist with expertise in computational chemistry and ML techniques you will help us to accelerate and improve in silico methodologies in the early phases of drug discovery.

Data Scientist computational chemistry and ML techniques

What you will do

At imec, we're dedicated to transforming drug discovery by harnessing cutting-edge in silico tools. As a Research Scientist, you'll be integral to this mission, leveraging your expertise in computational chemistry and machine learning. Working alongside a diverse team, you'll drive innovation and collaborate closely with regional biotech and pharma industry partners.
Your role will involve exploring advanced ML techniques to enhance physics-based simulations, accelerating drug development efforts. You'll actively contribute to code development, establish functional pipelines, and present findings to both internal teams and industry collaborators. Effective communication with partners will be essential, ensuring their input shapes the refinement and improvement of our tools.
In addition to your hands-on work, you'll play a key role in academic research activities and occasional paper writing. Your ability to articulate research findings clearly and efficiently will be vital, as you engage with fellow scientists and professionals from various disciplines.
At imec, we believe in the power of collaboration and value the input of every team member. Join us in pushing the boundaries of drug discovery, making a tangible impact on the future of healthcare.

What we do for you

We offer you the opportunity to join one of the world’s premier research centers in nanotechnology at its headquarters in Leuven, Belgium. With your talent, passion and expertise, you’ll become part of a team that makes the impossible possible. Together, we shape the technology that will determine the society of tomorrow.

We are committed to being an inclusive employer and proud of our open, multicultural, and informal working environment with ample possibilities to take initiative and show responsibility. We commit to supporting and guiding you in this process; not only with words but also with tangible actions. Through imec.academy, 'our corporate university', we actively invest in your development to further your technical and personal growth. 

We are aware that your valuable contribution makes imec a top player in its field. Your energy and commitment are therefore appreciated by means of a market appropriate salary with many fringe benefits. 

Who you are

  • Demonstrate prior industry experience within the biotech or pharma domain, particularly in applying computational chemistry during the early stages of drug discovery (from hit finding to lead optimization).
  • Exhibit proficiency in applied ML research, with hands-on experience in developing and implementing machine learning techniques.
  • Showcase hands-on programming experience, preferably in Python, to effectively contribute to code development and pipeline establishment.
  • Possess strong teamwork and communication skills, essential for collaborating effectively within multidisciplinary teams.
  • Your English is fluent, both speaking and writing.
Nice to have
  • Previous hands-on experience using docking and/or molecular dynamics simulation packages like OpenMM and Gromacs.
  • Experience in applying physics-based simulations to complexes involving small molecule compounds would be a plus.
  • Familiarity with ML frameworks such as JAX, PyTorch, or TensorFlow, as well as python packages like NumPy, SciPy, or Pandas, is a plus.
  • Exposure to specialized areas of ML, such as large-scale deep learning, generative models, graph neural networks, deep learning for drug discovery, deep learning for computer vision, real-world applied reinforcement learning (RL), or kernel methods, would be beneficial.
  • You have affinity with academic research, but also want to make a difference in today’s industrial and societal challenges.


Imec is the world-leading research and innovation hub in nanoelectronics and digital technologies. The combination of our widely acclaimed leadership in microchip technology and profound software and ICT expertise is what makes us unique. By leveraging our world-class infrastructure and local and global ecosystem of partners across a multitude of industries, we create ground-breaking innovation in application domains such as healthcare, smart cities and mobility, logistics and manufacturing, and energy.
As a trusted partner for companies, start-ups, and universities we bring together close to 3,500 brilliant minds from over 70 nationalities. imec is headquartered in Leuven, Belgium and has distributed R&D groups at several Flemish universities, in the Netherlands, Taiwan, USA, China, and offices in India and Japan. All these traits make imec to be a top-class employer.



IMEC and its affiliates will not accept unsolicited resumes from any source other than directly from a candidate. IMEC will consider unsolicited referrals and/or resumes submitted by vendors such as search firms, staffing agencies, professional recruiters, fee-based referral services and recruiting agencies (hereafter “Agency”) to have been referred by the Agency free of charge. IMEC will not pay a fee to any Agency that does not have a prior written agreement with IMEC, validated by its HR department, in place regarding a specific job opening and allowing to submit resumes.


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