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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
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
231
10
0
01 Mar 2025
Invariant Tokenization of Crystalline Materials for Language Model Enabled GenerationNeural Information Processing Systems (NeurIPS), 2025
Keqiang Yan
Xiner Li
Hongyi Ling
Kenna Ashen
Carl Edwards
...
Marinka Zitnik
Heng Ji
Xiaofeng Qian
X. Qian
Shuiwang Ji
353
16
0
28 Feb 2025
MMSci: A Dataset for Graduate-Level Multi-Discipline Multimodal Scientific Understanding
MMSci: A Dataset for Graduate-Level Multi-Discipline Multimodal Scientific Understanding
Zekun Li
Xianjun Yang
Kyuri Choi
Wanrong Zhu
Ryan Hsieh
...
Xifeng Yan
Linda R. Petzold
Stephen D. Wilson
Woosang Lim
William Wang
173
2
0
21 Feb 2025
MatterChat: A Multi-Modal LLM for Material Science
MatterChat: A Multi-Modal LLM for Material Science
Yingheng Tang
Wenbin Xu
Jie Cao
Jianzhu Ma
Weilu Gao
Steve Farrell
Benjamin Erichson
Michael W. Mahoney
Andy Nonaka
474
24
0
18 Feb 2025
Known Unknowns: Out-of-Distribution Property Prediction in Materials and Molecules
Nofit Segal
Aviv Netanyahu
Kevin P. Greenman
Pulkit Agrawal
Rafael Gómez-Bombarelli
OODD
187
6
0
09 Feb 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
1.1K
37
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
393
13
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
415
13
0
04 Feb 2025
ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity
ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity
Yuji Tone
Masatoshi Hanai
Mitsuaki Kawamura
Kenjiro Taura
Toyotaro Suzumura
204
1
0
04 Feb 2025
Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents
Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM AgentsNorth American Chapter of the Association for Computational Linguistics (NAACL), 2025
Shrinidhi Kumbhar
Venkatesh Mishra
Kevin Coutinho
Divij Handa
Ashif Iquebal
Chitta Baral
364
18
0
23 Jan 2025
Establishing baselines for generative discovery of inorganic crystals
Establishing baselines for generative discovery of inorganic crystalsMaterials Horizons (Mater. Horiz.), 2025
N. Szymanski
Christopher J. Bartel
232
7
0
04 Jan 2025
Efficient Symmetry-Aware Materials Generation via Hierarchical
  Generative Flow Networks
Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks
T. Nguyen
Sherif Abdulkader Tawfik
Truyen Tran
Sunil Gupta
Santu Rana
Svetha Venkatesh
222
2
0
06 Nov 2024
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
226
46
0
30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human Experts
MatExpert: Decomposing Materials Discovery by Mimicking Human ExpertsInternational Conference on Learning Representations (ICLR), 2024
Qianggang Ding
Santiago Miret
Bang Liu
MoE
159
18
0
26 Oct 2024
DiffGAD: A Diffusion-based Unsupervised Graph Anomaly Detector
DiffGAD: A Diffusion-based Unsupervised Graph Anomaly DetectorInternational Conference on Learning Representations (ICLR), 2024
Jinghan Li
Yuan Gao
Jinda Lu
Cunchun Li
Congcong Wen
Hui Lin
Xiang Wang
417
8
0
09 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
536
5
0
07 Oct 2024
InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductors
InvDesFlow: An AI-driven materials inverse design workflow to explore possible high-temperature superconductorsChinese Physics Letters (CPL), 2024
Xiao-Qi Han
Zhenfeng Ouyang
Peng-Jie Guo
Hao Sun
Ze-Feng Gao
Zhong-Yi Lu
AI4CE
222
0
0
12 Sep 2024
Generative Hierarchical Materials Search
Generative Hierarchical Materials SearchNeural Information Processing Systems (NeurIPS), 2024
Sherry Yang
Simon L. Batzner
Ruiqi Gao
Muratahan Aykol
Alexander L. Gaunt
Brendan McMorrow
Danilo J. Rezende
Dale Schuurmans
Igor Mordatch
E. D. Cubuk
AI4CE
244
13
0
10 Sep 2024
Exploring Selective Layer Fine-Tuning in Federated Learning
Exploring Selective Layer Fine-Tuning in Federated LearningInternational Symposium on Information Theory (ISIT), 2024
Yuchang Sun
Yuexiang Xie
Bolin Ding
Yaliang Li
Jun Zhang
FedML
226
2
0
28 Aug 2024
Conformal Diffusion Models for Individual Treatment Effect Estimation
  and Inference
Conformal Diffusion Models for Individual Treatment Effect Estimation and Inference
Hengrui Cai
Huaqing Jin
Lexin Li
227
1
0
02 Aug 2024
3D Vessel Graph Generation Using Denoising Diffusion
3D Vessel Graph Generation Using Denoising Diffusion
Chinmay Prabhakar
Antonio Terpin
Fabio Musio
Kaiyuan Yang
Tamaz Amiranashvili
Johannes C. Paetzold
Hongwei Bran Li
Bjoern Menze
DiffMMedIm
183
8
0
08 Jul 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
125
4
0
05 Jul 2024
Establishing Deep InfoMax as an effective self-supervised learning
  methodology in materials informatics
Establishing Deep InfoMax as an effective self-supervised learning methodology in materials informatics
Michael Moran
Vladimir V. Gusev
M. Gaultois
Dmytro Antypov
M. Rosseinsky
AI4CE
202
1
0
30 Jun 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models
LLMatDesign: Autonomous Materials Discovery with Large Language Models
Shuyi Jia
Chao Zhang
Victor Fung
259
28
0
19 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models
  with Transformers
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers
Izumi Takahara
Kiyou Shibata
Teruyasu Mizoguchi
DiffMAI4CE
260
5
0
13 Jun 2024
FlowMM: Generating Materials with Riemannian Flow Matching
FlowMM: Generating Materials with Riemannian Flow MatchingInternational Conference on Machine Learning (ICML), 2024
Benjamin Kurt Miller
Ricky T. Q. Chen
Anuroop Sriram
Brandon M. Wood
309
83
0
07 Jun 2024
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal
  Tensor Prediction
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction
Keqiang Yan
Alexandra Saxton
Xiaofeng Qian
Xiaoning Qian
Shuiwang Ji
261
11
0
03 Jun 2024
Convergence of the denoising diffusion probabilistic models for general noise schedules
Convergence of the denoising diffusion probabilistic models for general noise schedules
Yumiharu Nakano
DiffM
646
2
0
03 Jun 2024
Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space
  Bayesian Optimization
Crystal-LSBO: Automated Design of De Novo Crystals with Latent Space Bayesian Optimization
O. Boyar
Yanheng Gu
Yuji Tanaka
Shunsuke Tonogai
Tomoya Itakura
Ichiro Takeuchi
219
3
0
28 May 2024
Response Matching for generating materials and molecules
Response Matching for generating materials and moleculesJournal of Chemical Theory and Computation (JCTC), 2024
Bingqing Cheng
DiffM
150
2
0
15 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion
Adeesh Kolluru
John R. Kitchin
DiffM
232
8
0
07 May 2024
Jailbreaking Prompt Attack: A Controllable Adversarial Attack against Diffusion Models
Jailbreaking Prompt Attack: A Controllable Adversarial Attack against Diffusion ModelsNorth American Chapter of the Association for Computational Linguistics (NAACL), 2024
Jiachen Ma
Anda Cao
Zhiqing Xiao
Jie Zhang
Chaonan Ye
Chao Ye
Junbo Zhao
638
60
0
02 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules
Diffusion-Driven Domain Adaptation for Generating 3D Molecules
Haokai Hong
Wanyu Lin
Kay Chen Tan
DiffM
176
2
0
01 Apr 2024
Space Group Informed Transformer for Crystalline Materials Generation
Space Group Informed Transformer for Crystalline Materials GenerationScience Bulletin (Sci. Bull.), 2024
Zhendong Cao
Xiaoshan Luo
Jianwei Lv
Lei Wang
AI4CE
363
41
0
23 Mar 2024
Physics-Informed Diffusion Models
Physics-Informed Diffusion Models
Jan-Hendrik Bastek
WaiChing Sun
D. Kochmann
DiffMAI4CE
546
52
0
21 Mar 2024
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in
  Aluminium-Exchanged Zeolites
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites
Marko Petković
J. M. Vicent‐Luna
Vlado Menkovski
Sofía Calero
131
1
0
19 Mar 2024
Complete and Efficient Graph Transformers for Crystal Material Property
  Prediction
Complete and Efficient Graph Transformers for Crystal Material Property PredictionInternational Conference on Learning Representations (ICLR), 2024
Keqiang Yan
Cong Fu
Xiaofeng Qian
Xiaoning Qian
Shuiwang Ji
353
38
0
18 Mar 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
646
53
0
01 Mar 2024
Pretraining Strategy for Neural Potentials
Pretraining Strategy for Neural Potentials
Zehua Zhang
Zijie Li
A. Farimani
AI4CE
276
0
0
24 Feb 2024
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset
  for Advancing Graph Machine Learning
CHILI: Chemically-Informed Large-scale Inorganic Nanomaterials Dataset for Advancing Graph Machine Learning
Ulrik Friis-Jensen
Frederik L. Johansen
A. Anker
Erik B. Dam
Kirsten M. Ø. Jensen
Raghavendra Selvan
AI4CE
376
6
0
20 Feb 2024
Zero Shot Molecular Generation via Similarity Kernels
Zero Shot Molecular Generation via Similarity Kernels
Rokas Elijosius
Fabian Zills
Ilyes Batatia
Sam Walton Norwood
D. P. Kovács
Christian Holm
Gábor Csányi
DiffM
231
4
0
13 Feb 2024
Are LLMs Ready for Real-World Materials Discovery?
Are LLMs Ready for Real-World Materials Discovery?
Santiago Miret
N. M. A. Krishnan
301
47
0
07 Feb 2024
Space Group Constrained Crystal Generation
Space Group Constrained Crystal Generation
Rui Jiao
Wenbing Huang
Yu Liu
Deli Zhao
Yang Liu
253
63
0
06 Feb 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text
Fine-Tuned Language Models Generate Stable Inorganic Materials as TextInternational Conference on Learning Representations (ICLR), 2024
Nate Gruver
Anuroop Sriram
Andrea Madotto
A. Wilson
C. L. Zitnick
Zachary W. Ulissi
298
105
0
06 Feb 2024
Diffusion Model-Based Multiobjective Optimization for Gasoline Blending
  Scheduling
Diffusion Model-Based Multiobjective Optimization for Gasoline Blending Scheduling
Wenxuan Fang
Wei Du
Renchu He
Yang Tang
Yaochu Jin
Gary G. Yen
DiffM
167
10
0
04 Feb 2024
Accelerating Material Property Prediction using Generically Complete
  Isometry Invariants
Accelerating Material Property Prediction using Generically Complete Isometry InvariantsScientific Reports (Sci Rep), 2024
Jonathan Balasingham
Viktor Zamaraev
V. Kurlin
256
7
0
22 Jan 2024
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material
  Property Prediction
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction
Jiao Huang
Qianli Xing
Jinglong Ji
Bo Yang
146
4
0
22 Jan 2024
Generative Model for Constructing Reaction Path from Initial to Final
  States
Generative Model for Constructing Reaction Path from Initial to Final States
Akihide Hayashi
So Takamoto
Ju Li
Daisuke Okanohara
201
4
0
19 Jan 2024
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
End-to-End Crystal Structure Prediction from Powder X-Ray Diffraction
Qingsi Lai
Lin Yao
Zhifeng Gao
Siyuan Liu
Hongshuai Wang
...
Di He
Liwei Wang
Cheng Wang
Guolin Ke
Guolin Ke
287
20
0
08 Jan 2024
Vector Field Oriented Diffusion Model for Crystal Material Generation
Vector Field Oriented Diffusion Model for Crystal Material Generation
Astrid Klipfel
Yael Fregier
A. Sayede
Zied Bouraoui
DiffM
161
12
0
20 Dec 2023
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