CrystalReasoner (CrysReas) is an end‑to‑end large language model framework that generates crystal structures from natural language instructions by incorporating physical priors as thinking tokens—such as crystallographic symmetry, local coordination, and predicted properties—before producing atomic coordinates. It then uses reinforcement learning with a multi‑objective reward to enforce physical validity, chemical consistency, and thermodynamic stability, and includes task‑specific rewards for property‑conditioned generation. Empirical results show that CrysReas outperforms prior methods, triples the S.U.N. ratio, and adapts reasoning length with increasing atom counts.
By Yuyang Wu, Stefano Falletta, Delia McGrath, Sherry Yang
arXiv:2607. 28776v1 Announce Type: new Abstract: Generative machine learning is increasingly used for inorganic crystal structure generation.
By Paul Hagemann, Katharina Ueltzen, Simon M\"uller, Janine George, Philipp Benner
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
The paper introduces CrystAF, an all‑atom crystal flow‑map generation model, and evaluates where physics should be incorporated into generative crystal structure models. By applying physics‑informed post‑training, the authors improve molecular validity and crystal packing without altering sampling speed, while inference‑time corrections further refine the structures. The study demonstrates that post‑training and inference‑time physics are complementary, and that the post‑training approach transfers to other generators such as Clari‑M and MolCrystalFlow.
By Haocheng Tang, Junmei Wang, Wengong Jin
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.
By Germain Poloudenny, Ya\"el Fr\'egier, Arnaud Demorti\`ere
arXiv:2609.37158v1 Announce Type: new
Abstract: Generative models for crystals enable the discovery of novel structures, but scaling all-atom generation to larger systems such as metal--organic frame...
By Hendrik Kra{\ss}, Seyed Mohamad Moosavi, Mathias Niepert
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.
By Zhan'ao Yao, Boxuan Zhang, Jingyuan Shu, Xiaoyu Wu, Rongyan Wang, Linjing Li, Dajun Zeng, Yudong Yao, Tingwei Chen, Youwei Wang, Xiaolin Zhao, Jiahui Shi, Jianjun Liu
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.
By Philipp Hoellmer, Stefano Martiniani
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.
By Thomas Egg, Harry Winston Sullivan, Maya M. Martirossyan, Philipp H\"ollmer, Cheng Zeng, Adrian Roitberg, Mingjie Liu, Richard Hennig, Sapna Sarupria, Ellad B. Tadmor, Stefano Martiniani
Molecular crystal structure prediction (CSP) is important in pharmaceuticals, agrochemicals, and organic electronics, where subtle differences in molecular conformation and packing can strongly affect...
Zatom-2 is a multitask generative model for atomistic data that has been pretrained on about five million structures from the OMol25 and OMat24 datasets. It uses a multiscale Transformer with conditional flow matching to support tasks such as generation, structure prediction, and energy/force prediction for both molecules and materials. The model outperforms its predecessor, Zatom-1, on molecular distribution fidelity and benchmark generation tasks, and improves protein backbone designability from 67.8% to 74.8% after finetuning on 2,000 protein domains.
By Miruna Cretu, Alex Abrudan, Antonia Panescu, Tynan Perez, Rishabh Anand, N. Benjamin Erichson, Michael W. Mahoney, Samuel Blau, Joseph Jacobson, Rafael G\'omez-Bombarelli, Rex Ying, Tuomas Knowles, Pietro Li\`o, Alex Morehead
arXiv:2610.08400v1 Announce Type: cross
Abstract: Large-scale self-supervised pretraining has reshaped modern machine learning, substantially advancing the ability of language and vision models to ge...
By Kasper Helverskov Petersen, Rasmus Hannibal Tirsgaard, Fran\c{c}ois R J Cornet, Mikkel Jordahn, Mikkel N. Schmidt