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Crystal Diffusion Variational Autoencoder for Periodic Material
  Generation
v1v2v3 (latest)

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

International Conference on Learning Representations (ICLR), 2021
12 October 2021
Jia Zhang
Xiang Fu
O. Ganea
Regina Barzilay
Tommi Jaakkola
    DiffMBDL
ArXiv (abs)PDFHTMLHuggingFace (1 upvotes)

Papers citing "Crystal Diffusion Variational Autoencoder for Periodic Material Generation"

50 / 155 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
89
1
0
04 Dec 2025
Mofasa: A Step Change in Metal-Organic Framework Generation
Mofasa: A Step Change in Metal-Organic Framework Generation
Vaidotas Šimkus
Anders Christensen
Steven Bennett
Ian Johnson
Mark Neumann
James Gin
Jonathan Godwin
Benjamin Rhodes
AI4CE
142
0
0
01 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
205
0
0
27 Nov 2025
Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys
Preference Learning from Physics-Based Feedback: Tuning Language Models to Design BCC/B2 Superalloys
Satanu Ghosh
Collin Holgate
Neal R. Brodnik
Doug Downey
Samantha Daly
Tresa M. Pollock
Samuel Carton
103
0
0
15 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
114
2
0
27 Oct 2025
Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
Introducing physics-informed generative models for targeting structural novelty in the exploration of chemical space
A. Vasylenko
Federico Ottomano
Christopher M. Collins
Rahul Savani
M. Dyer
M. Rosseinsky
141
0
0
27 Oct 2025
Accelerating Materials Design via LLM-Guided Evolutionary Search
Accelerating Materials Design via LLM-Guided Evolutionary Search
Nikhil Abhyankar
Sanchit Kabra
Saaketh Desai
Chandan K. Reddy
110
1
0
26 Oct 2025
AtomBench: A Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures
AtomBench: A Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures
Charles Rhys Campbell
Aldo H. Romero
Kamal Choudhary
DiffM
79
1
0
17 Oct 2025
Continuous Uniqueness and Novelty Metrics for Generative Modeling of Inorganic Crystals
Continuous Uniqueness and Novelty Metrics for Generative Modeling of Inorganic Crystals
Masahiro Negishi
Hyunsoo Park
Kinga O. Mastej
Aron Walsh
129
4
0
14 Oct 2025
MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science
MatSciBench: Benchmarking the Reasoning Ability of Large Language Models in Materials Science
J. Zhang
Jingru Gan
Xiaoxuan Wang
Z. Jia
Changquan Gu
...
Y. Zhu
Mingyu Derek Ma
D. Zhou
Ling Li
Wei Wang
LRMELM
148
2
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
150
1
0
07 Oct 2025
Guided Diffusion for the Discovery of New Superconductors
Guided Diffusion for the Discovery of New Superconductors
Pawan Prakash
Jason B. Gibson
Zhongwei Li
Gabriele Di Gianluca
Juan Esquivel
...
Stefano Martiniani
Gregory R. Stewart
James J. Hamlin
P. Hirschfeld
R. G. Hennig
DiffM
131
3
0
29 Sep 2025
Space Group Conditional Flow Matching
Space Group Conditional Flow Matching
Omri Puny
Y. Lipman
Benjamin Kurt Miller
124
2
0
28 Sep 2025
CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning
CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning
Prashant Govindarajan
Mathieu Reymond
Antoine Clavaud
Mariano Phielipp
Santiago Miret
Sarath Chandar
AI4CE
136
0
0
27 Sep 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
170
3
0
15 Sep 2025
Exploring Human-AI Collaboration Using Mental Models of Early Adopters of Multi-Agent Generative AI Tools
Exploring Human-AI Collaboration Using Mental Models of Early Adopters of Multi-Agent Generative AI Tools
Suchismita Naik
Austin L. Toombs
Amanda Snellinger
Scott Saponas
Amanda K. Hall
AI4CE
124
8
0
10 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
177
3
0
08 Sep 2025
Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed
Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed
Emmanuel Jehanno
Romain Menegaux
Julien Mairal
Sergei Grudinin
232
0
0
31 Aug 2025
PowerGrow: Feasible Co-Growth of Structures and Dynamics for Power Grid Synthesis
PowerGrow: Feasible Co-Growth of Structures and Dynamics for Power Grid Synthesis
Xinyu He
Chenhan Xiao
Haoran Li
Ruizhong Qiu
Zhe Xu
Yang Weng
Jingrui He
Hanghang Tong
127
0
0
29 Aug 2025
CrystalICL: Enabling In-Context Learning for Crystal Generation
CrystalICL: Enabling In-Context Learning for Crystal Generation
Ruobing Wang
Qiaoyu Tan
Yili Wang
Ying Wang
Xin Wang
120
3
0
27 Aug 2025
CrystalDiT: A Diffusion Transformer for Crystal Generation
CrystalDiT: A Diffusion Transformer for Crystal Generation
Xiaohan Yi
Guikun Xu
Xi Xiao
Zhong Zhang
Liu Liu
Yatao Bian
Peilin Zhao
181
0
0
13 Aug 2025
Artificial Intelligence and Generative Models for Materials Discovery -- A Review
Artificial Intelligence and Generative Models for Materials Discovery -- A Review
Albertus Denny Handoko
Riko I Made
AI4CE
144
6
0
05 Aug 2025
Autonomous Inorganic Materials Discovery via Multi-Agent Physics-Aware Scientific Reasoning
Autonomous Inorganic Materials Discovery via Multi-Agent Physics-Aware Scientific Reasoning
Alireza Ghafarollahi
Markus J. Buehler
LRM
778
1
1
04 Aug 2025
Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
Enhancing Materials Discovery with Valence Constrained Design in Generative Modeling
Mouyang Cheng
Weiliang Luo
Hao Tang
Bowen Yu
Yongqiang Cheng
Weiwei Xie
Ju Li
Heather J. Kulik
Mingda Li
DiffM
121
0
0
26 Jul 2025
Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence
Gradient-based grand canonical optimization enabled by graph neural networks with fractional atomic existence
Mads-Peter V. Christiansen
Bjørk Hammer
127
0
0
25 Jul 2025
Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design
Perovskite-R1: A Domain-Specialized LLM for Intelligent Discovery of Precursor Additives and Experimental Design
X. Wang
Zhi-Rui Chen
Peng-Jie Guo
Ze-Feng Gao
Cheng Mu
Zhong-Yi Lu
207
2
0
22 Jul 2025
Universal crystal material property prediction via multi-view geometric fusion in graph transformers
Universal crystal material property prediction via multi-view geometric fusion in graph transformers
Liang Zhang
Kong Chen
Yuen Wu
AI4CE
146
0
0
21 Jul 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
120
0
0
09 Jun 2025
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation
Wangzhi Zhan
Jianpeng Chen
Dongqi Fu
Dawei Zhou
AI4CE
202
2
0
05 Jun 2025
Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
Lianhao Zhou
Hongyi Ling
Keqiang Yan
Kaiji Zhao
X. Qian
Raymundo Arroyave
Xiaofeng Qian
Shuiwang Ji
LLMAGAI4CE
308
4
0
05 Jun 2025
Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework
Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework
Can Polat
Hasan Kurban
Erchin Serpedin
Mustafa Kurban
220
0
0
30 May 2025
Flexible MOF Generation with Torsion-Aware Flow Matching
Flexible MOF Generation with Torsion-Aware Flow Matching
N. Kim
Seongsu Kim
Sungsoo Ahn
AI4CE
414
4
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
351
8
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
370
6
0
16 May 2025
InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials
InvDesFlow-AL: Active Learning-based Workflow for Inverse Design of Functional Materials
Xiao-Qi Han
Peng-Jie Guo
Ze-Feng Gao
Hao Sun
Zhong-Yi Lu
AI4CE
225
4
0
14 May 2025
MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery
MetamatBench: Integrating Heterogeneous Data, Computational Tools, and Visual Interface for Metamaterial Discovery
Jianpeng Chen
Wangzhi Zhan
Haohui Wang
Z. Jia
Jingru Gan
...
Lifu Huang
Muhao Chen
Ling Li
Wei Wang
Dawei Zhou
445
4
0
08 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation
Ayush Jain
Rampi Ramprasad
682
0
0
24 Apr 2025
Design Topological Materials by Reinforcement Fine-Tuned Generative Model
Design Topological Materials by Reinforcement Fine-Tuned Generative Model
Haosheng Xu
Dongheng Qian
Zhixuan Liu
Yadong Jiang
Jing Wang
176
2
0
17 Apr 2025
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data
Wentao Li
Yizhe Chen
Jiangjie Qiu
Xinyu Wang
SyDa
130
0
0
12 Apr 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
175
0
0
09 Apr 2025
Answering Multimodal Exclusion Queries with Lightweight Sparse Disentangled Representations
Answering Multimodal Exclusion Queries with Lightweight Sparse Disentangled RepresentationsInternational Conference on the Theory of Information Retrieval (ICTIR), 2025
Prachi
Sumit Bhatia
Srikanta Bedathur
292
0
0
04 Apr 2025
Reinforcement Fine-Tuning for Materials Design
Reinforcement Fine-Tuning for Materials Design
Zhendong Cao
Lei Wang
AI4CE
88
7
0
03 Apr 2025
Improving Equivariant Networks with Probabilistic Symmetry Breaking
Improving Equivariant Networks with Probabilistic Symmetry BreakingInternational Conference on Learning Representations (ICLR), 2025
Hannah Lawrence
Vasco Portilheiro
Yan Zhang
Sékou-Oumar Kaba
443
12
0
27 Mar 2025
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted ZeolitesJournal of Materials Chemistry A (J. Mater. Chem. A), 2025
M. Petković
José-Manuel Vicent Luna
El\=ıza Beate Dinne
Vlado Menkovski
Sofía Calero
AI4CE
230
0
0
26 Mar 2025
Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling
Unified Cross-Scale 3D Generation and Understanding via Autoregressive Modeling
Shuqi Lu
Haowei Lin
Lin Yao
Zhifeng Gao
Xiaohong Ji
Weinan E
Weinan E
Linfeng Zhang
Guolin Ke
371
2
0
20 Mar 2025
Siamese Foundation Models for Crystal Structure Prediction
Liming Wu
Wenbing Huang
Rui Jiao
Jianxing Huang
Liwei Liu
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Hao Sun
Yang Liu
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Yuxiang Ren
J. Wen
290
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On the Generalization Properties of Diffusion Models
On the Generalization Properties of Diffusion ModelsNeural Information Processing Systems (NeurIPS), 2023
Puheng Li
Zhong Li
Huishuai Zhang
Jiang Bian
559
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A practical guide to machine learning interatomic potentials -- Status and futureCurrent opinion in solid state & materials science (OSSMS), 2025
Ryan Jacobs
D. Morgan
Siamak Attarian
Jun Meng
Chen Shen
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K. J. Schmidt
So Takamoto
Aidan Thompson
Julia Westermayr
Brandon M. Wood
375
93
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UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
UniGenX: a unified generative foundation model that couples sequence, structure and function to accelerate scientific design across proteins, molecules and materials
Gongbo Zhang
Yongbin Li
Renqian Luo
Pipi Hu
Zeru Zhao
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Xiuyuan Hu
Li-ming Yuan
Lei Chen
Haiguang Liu
Tao Qin
DiffM
321
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All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
All-atom Diffusion Transformers: Unified generative modelling of molecules and materials
Chaitanya K. Joshi
Xiang Fu
Yi-Lun Liao
Vahe Gharakhanyan
Benjamin Kurt Miller
Anuroop Sriram
Zachary W. Ulissi
DiffM
600
46
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05 Mar 2025
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