The Crystal Ball Was a Search Loop
TL;DR for operators Lab automation is not the story here. The story is search discipline. The paper introduces HACO, a human–AI co-discovery system that tries to develop a better crystal structure prediction algorithm by searching across generative-modeling ideas, coding candidates, training them, evaluating them, and refining the winners. The system identifies masked generative modeling, specifically MaskGIT from computer vision, as a transferable idea for crystal structure prediction. With sparse human steering, it turns that idea into MaskGXT, a masked discrete-token transformer for generating crystal structures from compositions.1 ...