Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Researchers have developed Clari, a flow matching model that significantly accelerates organic crystal structure prediction. This new model can generate stable crystal structures in seconds, a vast improvement over previous methods that took CPU-years or minutes per molecule. Clari achieves this by directly modeling unit cells and using a pair-bias attention mechanism, making it applicable to a wider range of challenging chemistries and enabling large-scale virtual screening of organic solids. AI
IMPACT Enables rapid virtual screening of organic solids, potentially accelerating materials science discovery.