AINeutralarXiv – CS AI · 10h ago6/10
🧠
Discovering Crystal Structure Prediction Algorithms with an AI Co-Scientist
Researchers introduced HACO, a Human-AI co-discovery system that identified MaskGIT, a vision-based masked generative model, as an effective framework for crystal structure prediction. The resulting MaskGXT model achieved 79.06% accuracy on MP-20 benchmarks, outperforming previous baselines by 8.19 percentage points, demonstrating how AI systems can transfer learning across scientific domains when guided by human expertise.