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Space Group Constrained Crystal Generation
v1v2 (latest)

Space Group Constrained Crystal Generation

6 February 2024
Rui Jiao
Wenbing Huang
Yu Liu
Deli Zhao
Yang Liu
ArXiv (abs)PDFHTMLHuggingFace (1 upvotes)Github

Papers citing "Space Group Constrained Crystal Generation"

22 / 22 papers shown
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
LeMat-GenBench: A Unified Evaluation Framework for Crystal Generative Models
Siddharth Betala
Samuel P. Gleason
Ali Ramlaoui
Andy Xu
Georgia Channing
...
Félix Therrien
A. Garcia
Rocío Mercado
N. M. Anoop Krishnan
Alexandre Duval
ELM
171
2
0
04 Dec 2025
Generative Models for Crystalline Materials
Generative Models for Crystalline Materials
Houssam Metni
Laura Ruple
Lauren N. Walters
Luca Torresi
Jonas Teufel
...
Paul Link
Lukas Bär
Mariana Petrova
Gerbrand Ceder
Pascal Friederich
AI4CE
242
0
0
27 Nov 2025
LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation
LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation
Subhojyoti Khastagir
Kishalay Das
Pawan Goyal
Seung-Cheol Lee
S. Bhattacharjee
Niloy Ganguly
158
4
0
27 Oct 2025
Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals
Continuous SUN (Stable, Unique, and Novel) Metric for Generative Modeling of Inorganic Crystals
Masahiro Negishi
Hyunsoo Park
Kinga O. Mastej
Aron Walsh
189
6
0
14 Oct 2025
Fundamental Limits of Crystalline Equivariant Graph Neural Networks: A Circuit Complexity Perspective
Fundamental Limits of Crystalline Equivariant Graph Neural Networks: A Circuit Complexity Perspective
Yang Cao
Zhao Song
Jiahao Zhang
Jiale Zhao
191
1
0
07 Oct 2025
All that structure matches does not glitter
All that structure matches does not glitter
Maya M. Martirossyan
Thomas Egg
Philipp Hoellmer
George Karypis
Mark K. Transtrum
Adrian Roitberg
Mingjie Liu
Richard G. Hennig
E. Tadmor
Stefano Martiniani
207
4
0
15 Sep 2025
PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design
PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design
Andy Xu
Rohan Desai
Larry Wang
Gabriel Hope
Ethan Ritz
210
5
0
08 Sep 2025
AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment
AI-Assisted Rapid Crystal Structure Generation Towards a Target Local Environment
Osman Goni Ridwan
Sylvain Pitié
Monish Soundar Raj
Dong Dai
Gilles Frapper
Hongfei Xue
Qiang Zhu
146
0
0
09 Jun 2025
Flexible MOF Generation with Torsion-Aware Flow Matching
Flexible MOF Generation with Torsion-Aware Flow Matching
N. Kim
Seongsu Kim
Sungsoo Ahn
AI4CE
534
6
0
23 May 2025
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey
Zhixun Li
Bin Cao
Rui Jiao
Shu Wu
Ding Wang
...
Sihan Yang
Yu Rong
Liang Wang
Tong-yi Zhang
Jeffrey Xu Yu
3DVAI4CE
391
9
0
22 May 2025
Space Group Equivariant Crystal Diffusion
Space Group Equivariant Crystal Diffusion
Rees Chang
Angela Pak
Alex Guerra
Ni Zhan
Nick Richardson
Elif Ertekin
Ryan P. Adams
455
9
0
16 May 2025
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines
Chen Liang
Chen Liang
Jiang Guo
R. Tamura
Zetian Mao
Koji Tsuda
248
1
0
09 Apr 2025
Siamese Foundation Models for Crystal Structure Prediction
Siamese Foundation Models for Crystal Structure Prediction
Liming Wu
Wenbing Huang
Rui Jiao
Jianxing Huang
Liwei Liu
...
Hao Sun
Yang Liu
F. Sun
Yuxiang Ren
J. Wen
AI4CE
319
6
0
13 Mar 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model
Periodic Materials Generation using Text-Guided Joint Diffusion ModelInternational Conference on Learning Representations (ICLR), 2025
Kishalay Das
Subhojyoti Khastagir
Pawan Goyal
Seung-Cheol Lee
S. Bhattacharjee
Niloy Ganguly
DiffM
317
10
0
01 Mar 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion ModelsInternational Conference on Learning Representations (ICLR), 2025
Daniel Levy
Siba Smarak Panigrahi
Sékou-Oumar Kaba
Qiang Zhu
Kin Long Kelvin Lee
Mikhail Galkin
Santiago Miret
Siamak Ravanbakhsh
1.2K
44
0
05 Feb 2025
Open Materials Generation with Stochastic Interpolants
Open Materials Generation with Stochastic Interpolants
Philipp Hoellmer
Thomas Egg
Maya M. Martirossyan
Eric Fuemmeler
Zeren Shui
...
George Karypis
Mark K. Transtrum
Richard G. Hennig
E. Tadmor
Stefano Martiniani
AI4CE
531
18
0
04 Feb 2025
A Periodic Bayesian Flow for Material Generation
A Periodic Bayesian Flow for Material GenerationInternational Conference on Learning Representations (ICLR), 2025
Hanlin Wu
Yuxuan Song
Jingjing Gong
Ziyao Cao
Y. Ouyang
Jianbing Zhang
Hao Zhou
Wei-Ying Ma
Jingjing Liu
DiffM
459
15
0
04 Feb 2025
FlowLLM: Flow Matching for Material Generation with Large Language
  Models as Base Distributions
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base DistributionsNeural Information Processing Systems (NeurIPS), 2024
Anuroop Sriram
Benjamin Kurt Miller
Ricky T. Q. Chen
Brandon M. Wood
AI4CE
285
56
0
30 Oct 2024
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic FrameworksInternational Conference on Learning Representations (ICLR), 2024
N. Kim
Seongsu Kim
Minsu Kim
Jinkyoo Park
Sungsoo Ahn
AI4CE
600
8
0
07 Oct 2024
Structural Constraint Integration in Generative Model for Discovery of
  Quantum Material Candidates
Structural Constraint Integration in Generative Model for Discovery of Quantum Material Candidates
Ryotaro Okabe
Mouyang Cheng
Abhijatmedhi Chotrattanapituk
Nguyen Tuan Hung
Xiang Fu
...
Weiwei Xie
R. J. Cava
Tommi Jaakkola
Yongqiang Cheng
Mingda Li
DiffM
204
6
0
05 Jul 2024
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
A Survey of Geometric Graph Neural Networks: Data Structures, Models and Applications
Jiaqi Han
Jiacheng Cen
Liming Wu
Zongzhao Li
Xiangzhe Kong
...
Zhewei Wei
Deli Zhao
Yu Rong
Wenbing Huang
Wenbing Huang
AI4CE
691
69
0
01 Mar 2024
Diffusion-based Graph Generative Methods
Diffusion-based Graph Generative MethodsIEEE Transactions on Knowledge and Data Engineering (TKDE), 2024
Hongyang Chen
Can Xu
Lingyu Zheng
Qiang Zhang
Xuemin Lin
DiffMMedIm
404
6
0
28 Jan 2024
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