Presentation
Transition metal complexes (TMCs) are important for applications in many different fields, ranging from cancer treatment to catalysis in industrial processes. The search for TMCs that exhibit optimal properties for their use in specific applications is inherently difficult due to the large size and high diversity of the chemical space to be explored.
We show how methods from evolutionary learning can be employed in a database-driven approach to perform efficient, multiobjective optimization of TMCs with respect to relevant molecular properties. In particular, we illustrate how the optimization can find TMCs that occupy or are very close to the Pareto front in chemical spaces of up to 1 billion members. Furthermore, we propose an algorithm to control the aim and scope of the evolution towards specific regions of the search space, and discuss possibilities of augmenting the presented approach with neural networks.
Speaker
Hannes Kneiding is a PhD candidate at the Hylleraas Centre of Excellence for Quantum Molecular Sciences investigating machine learning approaches to transition metal complexes, including graph neural networks and genetic algorithms.
Program
11:30 – Doors open and lunch is served
12:00 – "Directional Multiobjective Evolution of Metal Complexes at the Billion-Scale" by Hannes Kneiding (PhD Candidate, Hylleraas Centre for Quantum Molecular Sciences RT5)
This event is open for all students, PhD candidates, postdocs, and everyone else who is interested in the topic. No registration needed.
About the seminar series
Once a month, dScience will invite you to join us for lunch and professional talks at the Science Library. In addition to these, we will serve lunch in our lounge in Kristine Bonnevies house every Thursday. Due to limited space (40 people), this will be first come, first served. See how to find us here.
Our lounge can also be booked by PhDs and Postdocs on a regular basis, whether it is for a meeting or just to hang out – we have fresh coffee all day long!