[VU ML Seminar] Next meeting: Can graph neural networks understand chemical elements?

[Daza Cruz, D.F. (Daniel Fernando)]

Dear all,

We are pleased to invite you to the next meeting of the VU ML Seminar.

Our next speaker is Victor Kyllesbech, a PhD candidate in the Bioinformatics group at Vrije Universiteit Amsterdam. His research focuses on applying machine learning and molecular dynamics to study the human sense of smell and drug metabolism.

He will present his work “Can graph neural networks understand chemical elements?”. This paper explores how different representations of chemical elements affect the performance and generalization of graph neural networks in molecular property prediction. The work evaluates multiple chemically inspired representations and examines how GNNs internally process elemental information, providing insight into the role of input representations in molecular machine learning.

The meeting will take place on Monday 2 March 2026 at 10:00 in room NU-3A57. We hope to see many of you there!

The organizers,

Daniel & Zhao

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