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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 / 131 papers shown

Title
CrystalICL: Enabling In-Context Learning for Crystal Generation Ruobing Wang Qiaoyu Tan Yili Wang Ying Wang Xin Wang 8 0 0 27 Aug 2025
CrystalDiT: A Diffusion Transformer for Crystal Generation Xiaohan Yi Guikun Xu Xi Xiao Zhong Zhang Liu Liu Yatao Bian Peilin Zhao 12 0 0 13 Aug 2025
Artificial Intelligence and Generative Models for Materials Discovery -- A Review Albertus Denny Handoko Riko I Made AI4CE 56 0 0 05 Aug 2025
Autonomous Inorganic Materials Discovery via Multi-Agent Physics-Aware Scientific Reasoning Alireza Ghafarollahi Markus J. Buehler LRM 44 0 1 04 Aug 2025
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 24 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 11 0 0 25 Jul 2025
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 36 1 0 22 Jul 2025
Universal crystal material property prediction via multi-view geometric fusion in graph transformers Liang Zhang Kong Chen Yuen Wu AI4CE 30 0 0 21 Jul 2025
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation Wangzhi Zhan Jianpeng Chen Dongqi Fu Dawei Zhou AI4CE 106 0 0 05 Jun 2025
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 114 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 104 0 0 30 May 2025
Flexible MOF Generation with Torsion-Aware Flow Matching N. Kim Seongsu Kim Sungsoo Ahn AI4CE 241 1 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 172 3 0 22 May 2025
Space Group Equivariant Crystal Diffusion Rees Chang Angela Pak Alex Guerra Ni Zhan Nick Richardson Elif Ertekin Ryan P. Adams 129 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 149 1 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 226 1 0 08 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 361 0 0 24 Apr 2025
Design Topological Materials by Reinforcement Fine-Tuned Generative Model Haosheng Xu Dongheng Qian Zhixuan Liu Yadong Jiang Jing Wang 100 1 0 17 Apr 2025
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data Wentao Li Yizhe Chen Jiangjie Qiu Xinyu Wang SyDa 68 0 0 12 Apr 2025
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 90 0 0 09 Apr 2025
Answering Multimodal Exclusion Queries with Lightweight Sparse Disentangled Representations Prachi Sumit Bhatia Srikanta Bedathur 134 0 0 04 Apr 2025
Improving Equivariant Networks with Probabilistic Symmetry Breaking Hannah Lawrence Vasco Portilheiro Yan Zhang Sékou-Oumar Kaba 195 7 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 107 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 173 1 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 141 2 0 13 Mar 2025
On the Generalization Properties of Diffusion Models Puheng Li Zhong Li Huishuai Zhang Jiang Bian 329 47 0 13 Mar 2025
A practical guide to machine learning interatomic potentials -- Status and future Ryan Jacobs D. Morgan Siamak Attarian Jun Meng Chen Shen ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 142 24 0 12 Mar 2025
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 ... Xiuyuan Hu Li-ming Yuan Lei Chen Haiguang Liu Tao Qin DiffM 130 3 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 274 16 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 118 5 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 136 7 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 279 16 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 122 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 739 22 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 93 1 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 213 6 0 04 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 244 5 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 178 9 0 23 Jan 2025
Establishing baselines for generative discovery of inorganic crystals N. Szymanski Christopher J. Bartel 124 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 110 1 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 138 30 0 30 Oct 2024
MatExpert: Decomposing Materials Discovery by Mimicking Human Experts Qianggang Ding Santiago Miret Bang Liu MoE 95 12 0 26 Oct 2024
DiffGAD: A Diffusion-based Unsupervised Graph Anomaly Detector Jinghan Li Yuan Gao Jinda Lu Cunchun Li Congcong Wen Hui Lin Xiang Wang 205 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 194 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 124 8 0 10 Sep 2024
Exploring Selective Layer Fine-Tuning in Federated Learning Yuchang Sun Yuexiang Xie Bolin Ding Yaliang Li Jun Zhang FedML 100 5 0 28 Aug 2024
Conformal Diffusion Models for Individual Treatment Effect Estimation and Inference Hengrui Cai Huaqing Jin Lexin Li 94 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 91 8 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 106 0 0 30 Jun 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models Shuyi Jia Chao Zhang Victor Fung 144 21 0 19 Jun 2024