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PhD on Artificial Intelligence for Drug Discovery

PhD on Artificial Intelligence for Drug Discovery

Irène Curie Fellowship
Biomedical Engineering
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Reference number

Job description

Artificial intelligence (AI) has the potential to revolutionize the field of drug discovery. By analyzing datasets of biological and chemical information, AI algorithms can identify patterns and relationships that may not be apparent to human researchers. AI can be used to aid in the design of new drugs, by predicting the likely biological activity of potential compounds. This can save time and resources by allowing researchers to focus on the most promising candidates. In addition, AI can be used to study the complex interactions between drugs and biological systems, leading to a better understanding of how drugs work and how they can be improved.

Did you guess that the text above was automatically generated with AI1) ? No? This showcases what deep learning can achieve. However, while the ‘artificial intelligence revolution’ is reshaping natural language processing, its potential is still untapped when it comes to drug discovery. Surely deep learning has accelerated tasks like synthesis prediction and molecule design, but we are still lacking methods to efficiently chart the vast ‘chemical universe’ and efficiently discover drugs for old and new diseases. These aspects provide an exciting opportunity to rethink current approaches for AI-driven drug discovery.

1) See to know more!

This PhD vacancy is part of an ERC-funded project, which aims to advance the potential of AI to discover new drugs, by providing innovative ways of representing – and learning from – molecular information with AI. The project will be fueled by methodological innovation and aimed to discover novel bioactive molecules, faster. Moreover, the novel approaches that you will develop will be applied prospectively in the wet lab thereby providing a unique opportunity to validate the AI predictions in a real-world setting.

Your tasks will include:

  • Developing and implementing innovative algorithms to capture sophisticated chemical information with AI for drug discovery.
  • Implementing cutting-edge deep learning approaches to efficiently learn from small data regimes.
  • Collaborating and interacting with researchers in medicinal chemistry and chemical biology, to gain a deeper understanding of the underlying mechanisms, and for experimental validation.
  • Communicating the results of your research through publications in scientific journals and presentations at conferences.
  • Mentoring and supervising Master and Bachelor students who are working on related projects.

Your work will lie at the interface between AI, chemistry, and biology, and it will be propelled by creative and interdisciplinary thinking. You will become a member of the Molecular Machine Learning team (led by Dr. F. Grisoni), whose mission is to augment human intelligence in drug discovery with innovation in AI. You will be embedded in the Chemical Biology group, the Dept. of Biomedical Engineering, and the Institute for Complex Molecular Systems, which are characterized by a highly interdisciplinary and collaborative approach to science.

Job requirements


  • A master’s degree (or an equivalent university degree) in Chemistry, Chemical Engineering, Biomedical Engineering, Biochemistry, Molecular Biology, or related disciplines.
  • Good understanding of (and affinity with) statistics and mathematics.

Technical skills:

  • Advanced knowledge of Python (required).
  • Familiarity with Unix/Unix-like operating systems (desirable).
  • Familiarity with machine learning concepts (required).
  • Knowledge of deep learning frameworks such as Tensorflow or PyTorch (desirable).

Soft skills:

  • A research oriented and quantitative thinking attitude.
  • Ability to work in a team and interest in interdisciplinary science.
  • Good writing and presentation skills and motivation to improve them.
  • Fluent in spoken and written English (C1 level).

Conditions of employment

A meaningful job in a dynamic and ambitious university, in an interdisciplinary setting and within an international network. You will work on a beautiful, green campus within walking distance of the central train station. In addition, we offer you:

  • Full-time employment for four years, with an intermediate evaluation (go/no-go) after nine months. You will spend 10% of your employment on teaching tasks.
  • Salary and benefits (such as a pension scheme, paid pregnancy and maternity leave, partially paid parental leave) in accordance with the Collective Labour Agreement for Dutch Universities, scale P (min. € 2.541,- max. € 3.247,-).
  • A year-end bonus of 8.3% and annual vacation pay of 8%.
  • High-quality training programs and other support to grow into a self-aware, autonomous scientific researcher. At TU/e we challenge you to take charge of your learning process.
  • An excellent technical infrastructure, on-campus children's day care and sports facilities.
  • An allowance for commuting, working from home and internet costs.
  • A Staff Immigration Team and a tax compensation scheme (the 30% facility) for international candidates.

Information and application

About us

Eindhoven University of Technology is an internationally top-ranking university in the Netherlands that combines scientific curiosity with a hands-on attitude. Our spirit of collaboration translates into an open culture and a top-five position in collaborating with advanced industries. Fundamental knowledge enables us to design solutions for the highly complex problems of today and tomorrow. 


Do you recognize yourself in this profile and would you like to know more?
Please contact dr. Francesca Grisoni, f.grisoni[at]

Visit our website for more information about the application process or the conditions of employment. You can also contact Sascha Sanchez, HR advisor, s.j.m.g.sanchez.van.oort[at] or +31 40 247 73 10.

Are you inspired and would like to know more about working at TU/e? Please visit our career page.


We invite you to submit a complete application by using the apply button. The application should include a:

  • Cover letter in which you describe your motivation and qualifications for the position.
  • Curriculum vitae, including a list of your publications (if any) and the contact information of two references.
  • A short science essay (400-600 words, 1 figure max., references do not count towards the limit), describing a project you have worked on, or summarizing a scientific paper of your choice on the PhD topics.

We look forward to receiving your application and will screen it as soon as possible. The vacancy will remain open until the position is filled.