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Crystal Diffusion Variational Autoencoder for Periodic Material Generation

International Conference on Learning Representations (ICLR), 2021

12 October 2021

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

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Title
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 992 26 0 05 Feb 2025
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 270 10 0 04 Feb 2025
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 305 9 0 04 Feb 2025
ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity Yuji Tone Masatoshi Hanai Mitsuaki Kawamura Kenjiro Taura Toyotaro Suzumura 153 1 0 04 Feb 2025
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 249 16 0 23 Jan 2025
Establishing baselines for generative discovery of inorganic crystalsMaterials Horizons (Mater. Horiz.), 2025 N. Szymanski Christopher J. Bartel 164 2 0 04 Jan 2025
Efficient Symmetry-Aware Materials Generation via Hierarchical Generative Flow Networks T. Nguyen Sherif Abdulkader Tawfik Truyen Tran Sunil Gupta Santu Rana Svetha Venkatesh 162 1 0 06 Nov 2024
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 166 35 0 30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human ExpertsInternational Conference on Learning Representations (ICLR), 2024 Qianggang Ding Santiago Miret Bang Liu MoE 111 13 0 26 Oct 2024
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 265 5 0 09 Oct 2024
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 360 5 0 07 Oct 2024
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 108 9 0 12 Sep 2024
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 164 10 0 10 Sep 2024
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 144 5 0 28 Aug 2024
Conformal Diffusion Models for Individual Treatment Effect Estimation and Inference Hengrui Cai Huaqing Jin Lexin Li 154 1 0 02 Aug 2024
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 DiffM MedIm 119 8 0 08 Jul 2024
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 68 4 0 05 Jul 2024
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 146 0 0 30 Jun 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models Shuyi Jia Chao Zhang Victor Fung 180 23 0 19 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 178 5 0 13 Jun 2024
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 183 69 0 07 Jun 2024
A Space Group Symmetry Informed Network for O(3) Equivariant Crystal Tensor Prediction Keqiang Yan Alexandra Saxton Xiaofeng Qian Xiaoning Qian Shuiwang Ji 168 9 0 03 Jun 2024
Convergence of the denoising diffusion probabilistic models for general noise schedules Yumiharu Nakano DiffM 405 2 0 03 Jun 2024
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 133 3 0 28 May 2024
Response Matching for generating materials and moleculesJournal of Chemical Theory and Computation (JCTC), 2024 Bingqing Cheng DiffM 119 2 0 15 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 135 7 0 07 May 2024
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 353 52 0 02 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules Haokai Hong Wanyu Lin Kay Chen Tan DiffM 125 2 0 01 Apr 2024
Space Group Informed Transformer for Crystalline Materials GenerationScience Bulletin (Sci. Bull.), 2024 Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 232 28 0 23 Mar 2024
Physics-Informed Diffusion Models Jan-Hendrik Bastek WaiChing Sun D. Kochmann DiffM AI4CE 358 39 0 21 Mar 2024
Graph Neural Networks for Carbon Dioxide Adsorption Prediction in Aluminium-Exchanged Zeolites Marko Petković J. M. Vicent‐Luna Vlado Menkovski Sofía Calero 102 0 0 19 Mar 2024
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 252 35 0 18 Mar 2024
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 431 44 0 01 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 224 0 0 24 Feb 2024
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 255 4 0 20 Feb 2024
Zero Shot Molecular Generation via Similarity Kernels Rokas Elijosius Fabian Zills Ilyes Batatia Sam Walton Norwood D. P. Kovács Christian Holm Gábor Csányi DiffM 137 5 0 13 Feb 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 208 44 0 07 Feb 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 186 49 0 06 Feb 2024
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 164 94 0 06 Feb 2024
Diffusion Model-Based Multiobjective Optimization for Gasoline Blending Scheduling Wenxuan Fang Wei Du Renchu He Yang Tang Yaochu Jin Gary G. Yen DiffM 122 7 0 04 Feb 2024
Accelerating Material Property Prediction using Generically Complete Isometry InvariantsScientific Reports (Sci Rep), 2024 Jonathan Balasingham Viktor Zamaraev V. Kurlin 193 7 0 22 Jan 2024
ADA-GNN: Atom-Distance-Angle Graph Neural Network for Crystal Material Property Prediction Jiao Huang Qianli Xing Jinglong Ji Bo Yang 95 4 0 22 Jan 2024
Generative Model for Constructing Reaction Path from Initial to Final States Akihide Hayashi So Takamoto Ju Li Daisuke Okanohara 105 3 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 214 15 0 08 Jan 2024
Vector Field Oriented Diffusion Model for Crystal Material Generation Astrid Klipfel Yael Fregier A. Sayede Zied Bouraoui DiffM 110 9 0 20 Dec 2023
Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models H. Kwon Tim Hsu Wenyu Sun Wonseok Jeong Fikret Aydin ... Xiao Chen Matthew R. Carbone Deyu Lu Fei Zhou Tuan Anh Pham DiffM 167 16 0 09 Dec 2023
Uncertainty-aware Surrogate Models for Airfoil Flow Simulations with Denoising Diffusion Probabilistic ModelsAIAA Journal (AIAA J.), 2023 Qiang Liu Nils Thuerey DiffM AI4CE 195 27 0 08 Dec 2023
PerCNet: Periodic Complete Representation for Crystal GraphsNeural Networks (Neural Netw.), 2023 Jiao Huang Qianli Xing Jinglong Ji Bo Yang 156 3 0 03 Dec 2023
DiffuseBot: Breeding Soft Robots With Physics-Augmented Generative Diffusion ModelsNeural Information Processing Systems (NeurIPS), 2023 Tsun-Hsuan Wang Juntian Zheng Pingchuan Ma Yilun Du Byungchul Kim Andrew Spielberg Josh Tenenbaum Chuang Gan Daniela Rus AI4CE 121 36 0 28 Nov 2023
Scalable Diffusion for Materials GenerationInternational Conference on Learning Representations (ICLR), 2023 Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 155 60 0 18 Oct 2023