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

Job description

Join a young research group dedicated to transforming materials discovery from empirical exploration to predictive design. Our research program builds on a synergy of high-throughput virtual screening, generative machine learning (ML) models, and automated reaction exploration to gain insights into complex chemical systems. This is an opportunity to work at the forefront of computational chemistry and develop new methodologies that push simulations into length- and time-scales that traditional methods cannot reach. You will be embedded in the Pioneer Center CAPeX, an interdisciplinary hub that hosts multiple research groups working on self-driving laboratories. This environment allows for close integration between your computational models and high-throughput experimentation platforms. Responsibilities and qualifications: As a PhD candidate, you will work on developing synergistic workflows to model dynamic, multi-phase systems. Your primary focus will be to overcome the limitations of current simulation methods by enhancing machine learning interatomic potentials and develop ML approaches to model rare events and complex environments. A key focus will be solving the "chicken-and-e...