Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
Organic crystal structure prediction (CSP) is a requirement for computational modelling of organic solids, but traditionally costs several CPU-years per molecule. Generative models such as OXtal dramatically reduce this cost by sampling stable organic crystal structures directly. However, OXtal forgoes explicit lattice parametrization in favour of modelling large crops of the bulk material with expensive triangle layers, which can incur a computational cost of minutes per molecule. In this paper, we reduce this to seconds with Clari, a large-scale flow matching model that generates redundancy-free unit cells and replaces triangle layers with pure pair-bias attention. Clari requires only a...
| Authors | Alston Lo, Luka Mucko, Austin H. Cheng et al. |
|---|---|
| Primary category | cs.LG |
| Published | 2 June 2026 |
| Last updated at source | 2 June 2026 |
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