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.

By Zhilong Song, Lixue Cheng
arXiv Machine Learning
Sep 23

Deep Generative Crystal Structure Prediction: A Benchmark Study and a Controlled Test of Prototype Dependence

The study benchmarks 12 deep generative crystal structure prediction models against the template-based TCSP 2.0 on 180 test structures, finding that template retrieval achieves the highest top‑1 success (68.3%). Most generative predictions overlap with template substitutions, and removing entire stoichiometric prototype families from training reduces accuracy by 50‑78%, indicating strong prototype dependence. Only a small subset of predictions remain after such removal, suggesting limited genuine de‑novo capability.

By Lai Wei, Rongzhi Dong, Ying Feng, Madeline Miklos, Jianjun Hu
arXiv Machine Learning
3d ago

TCSP3.0: Template-Based Crystal Structure Prediction with Coefficient-Preserving Element Substitution and Structural Diversity

TCSP3.0 is an improved template‑based crystal structure prediction method that enforces coefficient‑preserving element mappings, substitutes species simultaneously on parsed structures, and validates each candidate’s composition and cell. It adds periodic‑number retrieval, soft oxidation‑state evidence, radius‑compatibility scoring, structural deduplication, and ORB‑v3 machine‑learning‑potential relaxation and energy ranking, achieving Top‑1 and Top‑20 match rates of 72.2 % and 90.6 % on the T180 benchmark and outperforming previous TCSP2.0 and several deep generative models. The method runs in a median of 28 s per target on two CPU cores, roughly ten times faster than CrystalFlow, with most gains attributed to the correctness fixes and structural deduplication.

By Ying Feng, Jeffrey Hu, Lai Wei, Liang Tao, Madeline Miklos, Dipannoy Das Gupta, Hossein Erfanshekooh, Jianjun Hu