PhD scholarship in Machine Learning-Accelerated Reaction Mechanism Discovery - DTU Energy

Tasks

• Apply generative models and uncertainty quantification
• Bridge theory with high-throughput experimental data
• Collaborate with experimental datasets
• Contribute to open-source software frameworks
• Develop algorithms for sampling and transition pathways
• Develop workflows for modeling multi-phase systems
• Enhance machine learning interatomic potentials
• Study chemical reactions for energy production

Perks/Benefits

• Career development opportunities
• Collaborative research
• International environment

Skills/Tech-stack

Atomistic simulations | Chemical reaction modeling | Deep learning | Generative Models | Machine Learning | Quantum chemical calculations | Reaction modeling | Workflow automation