Postdoctoral Fellowship Position on Geometric Deep Learning for Molecule and Material Design

Postdoctoral Fellowship Position on Geometric Deep Learning for Molecule and Material Design

UvA - University of Amsterdam

Amsterdam, Netherlands

Do you have passion for machine learning and molecular modeling? The AI for Chemistry group, headed by Associate Professor Bernd Ensing, is looking for a postdoctoral researcher to perform fundamental research on molecule and material design and structure-property prediction using state-of-the-art machine learning techniques and generative AI combined with quantum chemical modeling.

This is what you are going to do

You will build on generative AI techniques, such as diffusion models, for example by learning from enhanced molecular simulations and conditioning with desired properties, with the aim of designing improved molecules and catalytic materials.

You will:

• Develop a gen-AI framework for inverse design of molecules and catalyst materials;
• Use quantum chemical calculations to condition generative models, such as denoising diffusion models, for property guided ligand design;
• Investigate molecular latent embedding spaces and develop tools to sample, navigate, and interpret such spaces to find molecules and materials with optimal properties;
• Present your results in international conferences and in scientific papers;
• Collaborate with AI for Chemistry group members and experimental collaborators of the HyPRO programme.

This is what we ask of you

• You have a creative, curious and driven nature;
• You have a recent PhD degree in artificial intelligence with a specialization in natural science or in science, preferably in chemistry, chemical engineering, physics, engineering physics;
• Experience with geometric machine learning and/or molecular simulation is preferred;
• You have good programming skills;
• You have excellent communication skills in oral and written English;
• You have strong initiative and good time management skills.

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