arXiv:2608. 06582v1 Announce Type: new Abstract: Flow-based generative models can efficiently produce candidate structures for crystal structure prediction (CSP), but their pretrained objectives do not directly optimize downstream target recovery.
arXiv:2602. 00424v2 Announce Type: replace Abstract: Continuous-time generative models for crystalline materials enable inverse materials design by learning to predict stable crystal structures, but incorporating explicit target properties into the generative process remains challenging.
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...
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:2607. 28553v1 Announce Type: new Abstract: Predicting the 3D structures of atomic systems is fundamental to advancing material science and drug discovery.
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.
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.
arXiv:2608. 06448v1 Announce Type: cross Abstract: Recovering a periodic 3D crystal structure from sparse, unindexed electron diffraction (ED) observations is a challenging generative inverse problem.
arXiv:2606. 07712v1 Announce Type: cross Abstract: Progress in AI-driven crystal materials science has so far been carried by narrow architectures purpose-built for individual tasks -- graph neural networks for property prediction, diffusion and flow-matching models for crystal generation -- each excelling within its niche yet unable to act as a shared backbone across the full spectrum of materials problems.
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.
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.
The paper proposes ANCHOR, a composition policy that decouples crystal structure prediction (CSP) from de novo crystal generation (DNG) by using a frozen CSP model as a fixed evaluator and training the policy with multi‑objective rewards, including adaptive novelty. ANCHOR significantly improves metrics such as MSUN and SUN compared to traditional DNG approaches, and demonstrates transferability across different CSP backbones and distillation into Crystalite‑CSP. The study shows that fine‑tuning DNG models directly on these rewards yields limited gains, whereas the ANCHOR framework better leverages the CSP prior for more efficient crystal discovery.