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Crystal Diffusion Variational Autoencoder for Periodic Material Generation

12 October 2021

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

50 / 122 papers shown

Title
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 LLMAG AI4CE 29 0 0 05 Jun 2025
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation Wangzhi Zhan Jianpeng Chen Dongqi Fu Dawei Zhou AI4CE 5 0 0 05 Jun 2025
Beyond Atomic Geometry Representations in Materials Science: A Human-in-the-Loop Multimodal Framework Can Polat Hasan Kurban Erchin Serpedin Mustafa Kurban 18 0 0 30 May 2025
Flexible MOF Generation with Torsion-Aware Flow Matching N. Kim Seongsu Kim Sungsoo Ahn AI4CE 119 0 0 23 May 2025
Materials Generation in the Era of Artificial Intelligence: A Comprehensive Survey Zhixun Li Bin Cao Rui Jiao Liang Wang Ding Wang ... Qiang Liu Yu Rong Liang Wang Tong-yi Zhang Jeffrey Xu Yu 3DV AI4CE 92 1 0 22 May 2025
Space Group Equivariant Crystal Diffusion Rees Chang Angela Pak Alex Guerra Ni Zhan Nick Richardson Elif Ertekin Ryan P. Adams 57 0 0 16 May 2025
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 61 0 0 14 May 2025
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 18 1 0 08 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 168 0 0 24 Apr 2025
Design Topological Materials by Reinforcement Fine-Tuned Generative Model Haosheng Xu Dongheng Qian Zhixuan Liu Yadong Jiang Jing Wang 56 1 0 17 Apr 2025
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data Wentao Li Yizhe Chen Jiangjie Qiu Xinyu Wang SyDa 47 0 0 12 Apr 2025
CRYSIM: Prediction of Symmetric Structures of Large Crystals with GPU-based Ising Machines Chen Liang Diptesh Das Jiang Guo R. Tamura Zetian Mao Koji Tsuda 42 0 0 09 Apr 2025
Answering Multimodal Exclusion Queries with Lightweight Sparse Disentangled Representations Prachi Sumit Bhatia Srikanta Bedathur 75 0 0 04 Apr 2025
Improving Equivariant Networks with Probabilistic Symmetry Breaking Hannah Lawrence Vasco Portilheiro Yan Zhang Sékou-Oumar Kaba 141 6 0 27 Mar 2025
Symmetry-Informed Graph Neural Networks for Carbon Dioxide Isotherm and Adsorption Prediction in Aluminum-Substituted Zeolites M. Petković José-Manuel Vicent Luna El\=ıza Beate Dinne Vlado Menkovski Sofía Calero AI4CE 77 0 0 26 Mar 2025
Uni-3DAR: Unified 3D Generation and Understanding via Autoregression on Compressed Spatial Tokens Shuqi Lu Haowei Lin Lin Yao Zhifeng Gao Xiaohong Ji Weinan E Linfeng Zhang Guolin Ke 101 0 0 20 Mar 2025
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 89 1 0 13 Mar 2025
On the Generalization Properties of Diffusion Models Puheng Li Zhong Li Huishuai Zhang Jiang Bian 226 39 0 13 Mar 2025
UniGenX: Unified Generation of Sequence and Structure with Autoregressive Diffusion Gongbo Zhang Yongbin Li Renqian Luo Pipi Hu Zeru Zhao ... Maik Riechert Li-ming Yuan Lei Chen Haiguang Liu Tao Qin DiffM 76 2 0 09 Mar 2025
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 208 10 0 05 Mar 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model Kishalay Das Subhojyoti Khastagir Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly DiffM 61 2 0 01 Mar 2025
Invariant Tokenization of Crystalline Materials for Language Model Enabled Generation Keqiang Yan Xiner Li Hongyi Ling Kenna Ashen Carl Edwards ... Marinka Zitnik Heng Ji Xiaofeng Qian X. Qian Shuiwang Ji 86 6 0 28 Feb 2025
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 194 8 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 84 1 0 09 Feb 2025
SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models Daniel Levy Siba Smarak Panigrahi Sékou-Oumar Kaba Qiang Zhu Kin Long Kelvin Lee Mikhail Galkin Santiago Miret Siamak Ravanbakhsh 549 15 0 05 Feb 2025
ContinuouSP: Generative Model for Crystal Structure Prediction with Invariance and Continuity Yuji Tone Masatoshi Hanai Mitsuaki Kawamura Kenjiro Taura Toyotaro Suzumura 55 0 0 04 Feb 2025
Open Materials Generation with Stochastic Interpolants Philipp Hoellmer Thomas Egg Maya M. Martirossyan Eric Fuemmeler Amit Gupta ... George Karypis Mark K. Transtrum Richard G. Hennig E. Tadmor Stefano Martiniani AI4CE 147 2 0 04 Feb 2025
A Periodic Bayesian Flow for Material Generation Hanlin Wu Yuxuan Song Jingjing Gong Ziyao Cao Y. Ouyang Jianbing Zhang Hao Zhou Wei-Ying Ma Jingjing Liu DiffM 149 3 0 04 Feb 2025
Hypothesis Generation for Materials Discovery and Design Using Goal-Driven and Constraint-Guided LLM Agents Shrinidhi Kumbhar Venkatesh Mishra Kevin Coutinho Divij Handa Ashif Iquebal Chitta Baral 126 7 0 23 Jan 2025
Establishing baselines for generative discovery of inorganic crystals N. Szymanski Christopher J. Bartel 74 1 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 61 0 0 06 Nov 2024
FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions Anuroop Sriram Benjamin Kurt Miller Ricky T. Q. Chen Brandon M. Wood AI4CE 100 20 0 30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding Santiago Miret Bang Liu MoE 69 8 0 26 Oct 2024
DiffGAD: A Diffusion-based Unsupervised Graph Anomaly Detector Jinghan Li Yuan Gao Jinda Lu Sihang Li Congcong Wen Hui Lin Xiang Wang 131 3 0 09 Oct 2024
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 123 4 0 07 Oct 2024
Generative Hierarchical Materials Search 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 94 7 0 10 Sep 2024
Exploring Selective Layer Fine-Tuning in Federated Learning Yuchang Sun Yuexiang Xie Bolin Ding Yaliang Li Jun Zhang FedML 64 3 0 28 Aug 2024
Conformal Diffusion Models for Individual Treatment Effect Estimation and Inference Hengrui Cai Huaqing Jin Lexin Li 58 1 0 02 Aug 2024
3D Vessel Graph Generation Using Denoising Diffusion Chinmay Prabhakar Suprosanna Shit Fabio Musio Kaiyuan Yang Tamaz Amiranashvili Johannes C. Paetzold Hongwei Bran Li Bjoern Menze DiffM MedIm 76 4 0 08 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 66 0 0 30 Jun 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models Shuyi Jia Chao Zhang Victor Fung 106 14 0 19 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 55 2 0 13 Jun 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 97 42 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 67 8 0 03 Jun 2024
Convergence of the denoising diffusion probabilistic models for general noise schedules Yumiharu Nakano DiffM 151 1 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 68 2 0 28 May 2024
Response Matching for generating materials and molecules Bingqing Cheng DiffM 58 1 0 15 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 83 5 0 07 May 2024
Jailbreaking Prompt Attack: A Controllable Adversarial Attack against Diffusion Models Jiachen Ma Anda Cao Zhiqing Xiao Jie Zhang Chaonan Ye Chao Ye Junbo Zhao 132 33 0 02 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules Haokai Hong Wanyu Lin Kay Chen Tan DiffM 74 2 0 01 Apr 2024