[D] I summarized my 4-year PhD on Geometric Deep Learning for Molecular Design into 3 research questions
I recently defended my PhD thesis at Cambridge and wrote a blog post reflecting on the journey. The thesis focuses on Geometric Deep Learning and moves from pure theory to wet-lab applications. I broke the research down into three main questions: Expressivity: How do we characterize the power of 3D representations? (Introducing the Geometric Weisfeiler-Leman Test). Generative Modelling: Can we build unified models for periodic and non-periodic systems? (Proposing the All-atom Diffusion Transformer). Real-world Design: Can generative AI […]