arXiv:2608. 07401v1 Announce Type: cross Abstract: The search for new crystalline materials spans an enormous compositional and structural space.
Machine-generated by The Flow from the publisher's headline and feed description — not written or checked by a human. The full article lives at arXiv Machine Learning.
arXiv:2608. 13457v1 Announce Type: new Abstract: Generating crystals has recently attracted significant interest due to their broad applications in materials science.
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.
arXiv:2609.39773v1 Announce Type: new Abstract: Crystal structure governs material properties, making crystal structure prediction (CSP) a fundamental problem in materials science. Generative models...
EP-Flow introduces a new framework for predicting disordered crystal structures without requiring site-level disorder annotations. It uses an Occupancy Distribution Matrix (ODM) to represent continuous site-by-species occupancies and enforces constraints through a transportation polytope. The method jointly generates occupancies, fractional coordinates, and lattice parameters, achieving state‑of‑the‑art performance on formula‑conditioned disordered CSP benchmarks and recovering chemically meaningful local disorder patterns.
arXiv:2604. 13354v2 Announce Type: replace-cross Abstract: The discovery of inorganic crystal structures with targeted properties is a significant challenge in materials science.
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.