Tag: Mol-GDL
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Beyond Bond Graphs: How Geometric Deep Learning Is Rewriting the Rules of Molecular Design
Geometric deep learning is rapidly transforming how scientists design molecules, offering a fundamentally new way to think about drug discovery: not as a 2D graph problem, but as a full 3D geometric learning task grounded in physics and symmetry. By encoding molecules and their interactions as structured geometric objects—graphs in 3D space, surfaces, and manifolds—researchers…