Packora: Systematic Design for Generative Molecular Crystal Structure Prediction
cs.LG, cond-mat.mtrl-sci
Submitted: 2026-08-27
Updated: 2026-08-27
Comments: 37 pages, 21 figures
Project page: https://nayoung10.github.io/packora
License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/
Terminology
Sources
- FastCSP: Accelerated Molecular Crystal Structure Prediction with Universal Model for Atoms
- OXtal: An All-Atom Diffusion Model for Organic Crystal Structure Prediction
- Guiding a Diffusion Model with a Bad Version of Itself
- AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction
- Fast Organic Crystal Structure Prediction with Unit Cell Flow Matching
- Triangle Multiplication Is All You Need For Biomolecular Structure Representations
- PackFlow: Generative Molecular Crystal Structure Prediction via Reinforcement Learning Alignment
- Crystalite: A Lightweight Transformer for Efficient Crystal Modeling
- SeedFold: Scaling Biomolecular Structure Prediction
- Riemannian Variational Flow Matching for Material and Protein Design
- MolCrystalFlow: Molecular Crystal Structure Prediction via Flow Matching
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