arXiv:2609.01076v1 Announce Type: cross Abstract: Crystal generators can now propose periodic structures, but their control interfaces remain poorly matched to the mixed descriptors used in materials...
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.
The paper introduces CG-OMatG, an equivariant Riemannian flow-based generative model that predicts molecular crystal structures using a coarse-grained, hierarchical representation. It treats molecules as rigid bodies, performs inter- and intra-molecular message passing, and learns to reconstruct molecule centroids, orientations, and lattice parameters conditioned on chemical species and conformer geometry. The model is trained on OMC25 and CSD datasets, fine-tuned with policy gradient reinforcement learning to favor low-energy structures, and validated against a CSP blind test benchmark using COMPACK packing-similarity analysis.
arXiv:2609.26402v1 Announce Type: new Abstract: The discovery of novel inorganic materials drives technological breakthroughs in critical fields such as computing and energy storage. Generative AI ha...
Molecular crystal structure prediction (CSP) is important in pharmaceuticals, agrochemicals, and organic electronics, where subtle differences in molecular conformation and packing can strongly affect...
Packora is a flow-based generative model designed for molecular crystal structure prediction (CSP). It jointly predicts atomic coordinates and lattice parameters from molecular graphs, supporting multi-component and organometallic crystals and allowing conditioning on conformers, stereochemistry, and space-group data. In evaluations inspired by the CCDC CSP blind test, Packora outperforms baselines on generation and ranking benchmarks, achieving superior matched-budget coverage, higher experimental-form recovery, lower ranks, and faster convergence.
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.
arXiv:2601. 09285v2 Announce Type: replace Abstract: Metal-organic frameworks (MOFs) are porous crystalline materials with broad applications such as carbon capture and drug delivery, yet accurately predicting their 3D structures remains a significant challenge.
arXiv:2606. 14215v1 Announce Type: new Abstract: The emergence of Large Language Models (LLMs) has inspired the vision of generating bespoke crystal materials directly from natural-language instructions, enabling users to design materials through intuitive, conversational interaction.
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...
uFlowCSP is a MeanFlow-based crystal structure prediction model that learns the average probability‑flow velocity, enabling it to generate complete crystal structures in one to five network evaluations. It achieves inference speeds 5×–58× faster than diffusion and flow‑matching methods while matching or surpassing their performance, with a chemistry‑ and symmetry‑aware Transformer that uses canonical atom ordering and per‑token chemistry embeddings. On the MP‑20 benchmark, uFlowCSP attains comparable or higher accuracy with far fewer evaluations and significantly lower wall‑clock time, demonstrating improved accuracy per network evaluation.
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.