Hugging Face Trending Papers
Orbitol: Crystal Generation on Wyckoff Orbits
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arXiv Machine Learning
Oct 22
Orbitol: Crystal Generation on Wyckoff Orbits
Orbitol is a crystal generation model that uses Wyckoff-orbit tokens instead of atom tokens, enabling direct control over the space group of generated structures. It produces structures two to three orders of magnitude faster than symmetry‑aware baselines and achieves higher success rates in generating stable, novel structures that retain the requested symmetry. The authors also introduce SPARC, a score combining space‑group retention with distribution agreement, and demonstrate Orbitol’s effectiveness in generating high‑quality piezoelectric candidates with superior figures of merit.
arXiv Machine Learning
Aug 10
DynaCrys: Crystal Generation with Dynamic Space-Group Diffusion
arXiv:2608. 07401v1 Announce Type: cross Abstract: The search for new crystalline materials spans an enormous compositional and structural space.
arXiv AI
Oct 21
CrystalAR: Autoregressive Modeling for Symmetric Crystal Generation
arXiv:2610.27762v1 Announce Type: new Abstract: Deep generative modeling has achieved remarkable progress in crystal generation. Given the rich symmetries inherent in crystalline structures, recent w...
arXiv AI
Sep 2
Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening
The paper reports that autonomous agents can generate, test, and refute millions of candidate structure-plausibility laws, ultimately producing eight Plausibility Rules for Inorganic Structures (PRIS) that capture five key mechanisms of crystal stability. PRIS achieves high agreement with experimental structures (82–99%) and outperforms traditional Pauling rules, detecting damaged crystals with 87.9% accuracy and correlating strongly with synthesizability. By integrating PRIS with a synthesis score (PSS), the authors demonstrate significant reductions in expensive DFT validation and improved inverse-design efficiency, while also providing chemical explanations for failures and anomalies in crystal data.
arXiv AI
Jul 7
NextCrystal: a Symmetry-Driven Generative Framework for Crystal Structure Prediction
arXiv:2602. 17176v4 Announce Type: replace-cross Abstract: Crystal structure prediction (CSP), which aims to predict the 3D atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding.
Hugging Face Trending Papers
Sep 1
Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening
Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding which candidates merit e...