PhD Candidate in Neural Network-based Modeling for Molecule and Material Design

Are you a highly motivated MSc graduate with a strong affinity for machine learning and molecular modeling? The Computational Chemistry group is seeking a curious and ambitious PhD candidate to perform fundamental research on electro-chemical reactivity and design of new catalytic materials using state-of-the-art machine learning techniques and generative AI combined with quantum chemical modeling.

Research context

Electro-catalysis can be used for sustainable conversion of a wide range of chemical reactions, including the reduction of CO₂ into valuable chemicals, water oxidation into hydrogen fuel, and nitrogen fixation into ammonia. However, current electro-catalyst materials are not yet efficient enough. The Computational Chemistry group develops and applies molecular simulation techniques to unravel complex chemical reaction mechanisms and to help with the design of molecules and materials with desired properties. In this research project, you will combine molecular simulation with machine learning techniques, such as neural network potentials, reinforcement learning, and diffusion models to design better catalyst materials.

Your work will take place at the Van ‘t Hoff Institute for Molecular Sciences (HIMS), one of the research institutes of the University of Amsterdam. You will also be connected with the FNWI AI4Science Laboratory, which is located in the Institute for Informatics (IvI).

What are you going to do?

This project focuses on developing and applying a state-of-the-art computational framework for studying electro-catalytic reactions and designing improved catalyst materials.

You will:

• develop a protocol for setting up, training, and applying neural network potential based molecular dynamics simulations for catalyst screening;
• develop and apply machine learning techniques, e.g. based on “Collective Variable Free Sampling of Molecular Transition Paths”, to obtain reaction free landscapes;
• improve the integrated models for investigation of electron and proton transfer reactions at catalyst materials;
• propose new catalyst materials, working conditions, and experiments to our collaborators.

Tasks and responsibilities:

• complete a PhD thesis within the official appointment duration of four years;
• conduct independent research in the Computational Chemistry group;
• be an active member of the research group and take responsibility for shared tasks; discuss your work with the group members and during work discussion meetings, incorporate feedback and give input to others;
• collaborate with your colleagues in the Computational Chemistry group at HIMS, the AI4Science Laboratory at IvI, and in experimental groups at HIMS;
• take a leading role in writing manuscripts and publish and present your work in peer-reviewed international journals, books and conferences;
• participate in the Faculty of Science PhD training program;
• contribute to the supervision of BSc/MSc student projects;
• contribute to the teaching activities of the department.

What do you have to offer?

You are passionate about science and have a particular interest in modelling. You enjoy close collaboration with domain experts. You have a creative mind and look forward to work at the cutting-edge of computational technology. Finally, you are a team player and a pleasant colleague who enjoys being part of an interdisciplinary team of computational researchers and plant scientists.

Your experience and profile

You have/are:

• a creative, curious and driven nature;
• a Master’s degree in science, preferably in chemistry, chemical engineering, physics, engineering physics, materials science, computational science, or artificial intelligence with a specialization in natural science;
• experience with molecular simulation is preferred;
• experience with machine learning is preferred;
• good programming skills;
• excellent communication skills in oral and written English;
• strong initiative and good time management skills;
• interest in collaborating with students, PhDs and postdoctoral researchers in related projects and research groups within and outside the Netherlands.

Our offer

A temporary contract for 38 hours per week for the duration of four years (the initial contract will be for a period of 18 months and after satisfactory evaluation it will be extended to a total duration of four years). This should lead to a dissertation (PhD thesis). The preferred starting date is November 2024 to February 2025. We will draft an educational plan that includes attendance of courses and (international) meetings. We also expect you to assist in teaching undergraduates and Masters students.

Based on a full-time contract (38 hours per week) the gross monthly salary will range from €2,872 in the first year to €3,670 (scale P) in the last year. This is exclusive 8% holiday allowance and 8.3% end-of-year bonus. A favourable tax agreement, the ‘30% ruling’, may apply to non-Dutch applicants. The Collective Labour Agreement of Dutch Universities is applicable.

Besides the salary and a vibrant and challenging environment at Science Park we offer you multiple fringe benefits:

• 232 holiday hours per year (based on fulltime) and extra holidays between Christmas and 1 January;
• multiple courses to follow from our Teaching and Learning Centre;
• a complete educational program for PhD students;
• multiple courses on topics such as leadership for academic staff;
• multiple courses on topics such as time management, handling stress and an online learning platform with 100+ different courses;
• 7 weeks birth leave (partner leave) with 100% salary;
• partly paid parental leave;
• the possibility to set up a workplace at home;
• a pension at ABP for which UvA pays two third part of the contribution;
• the possibility to follow courses to learn Dutch.