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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
LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation Subhojyoti Khastagir Kishalay Das Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly 44 0 0 27 Oct 2025
Physics-informed diffusion models for extrapolating crystal structures beyond known motifs A. Vasylenko Federico Ottomano Christopher M. Collins Rahul Savani M. Dyer M. Rosseinsky 24 0 0 27 Oct 2025
Accelerating Materials Design via LLM-Guided Evolutionary Search Nikhil Abhyankar Sanchit Kabra Saaketh Desai Chandan K. Reddy 32 0 0 26 Oct 2025
AtomBench: A Benchmark for Generative Atomic Structure Models using GPT, Diffusion, and Flow Architectures Charles Rhys Campbell Aldo H. Romero Kamal Choudhary DiffM 12 1 0 17 Oct 2025
Continuous Uniqueness and Novelty Metrics for Generative Modeling of Inorganic Crystals Masahiro Negishi Hyunsoo Park Kinga O. Mastej Aron Walsh 32 1 0 14 Oct 2025
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 LRM ELM 36 0 0 14 Oct 2025
Fundamental Limits of Crystalline Equivariant Graph Neural Networks: A Circuit Complexity Perspective Yang Cao Zhao Song Jiahao Zhang Jiale Zhao 75 0 0 07 Oct 2025
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 40 0 0 29 Sep 2025
Space Group Conditional Flow Matching Omri Puny Y. Lipman Benjamin Kurt Miller 40 0 0 28 Sep 2025
CrystalGym: A New Benchmark for Materials Discovery Using Reinforcement Learning Prashant Govindarajan Mathieu Reymond Antoine Clavaud Mariano Phielipp Santiago Miret Sarath Chandar AI4CE 44 0 0 27 Sep 2025
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 34 0 0 15 Sep 2025
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 52 7 0 10 Sep 2025
PLaID++: A Preference Aligned Language Model for Targeted Inorganic Materials Design Andy Xu Rohan Desai Larry Wang Gabriel Hope Ethan Ritz 59 0 0 08 Sep 2025
Challenges in Non-Polymeric Crystal Structure Prediction: Why a Geometric, Permutation-Invariant Loss is Needed Emmanuel Jehanno Romain Menegaux Julien Mairal Sergei Grudinin 116 0 0 31 Aug 2025
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 46 0 0 29 Aug 2025
CrystalICL: Enabling In-Context Learning for Crystal Generation Ruobing Wang Qiaoyu Tan Yili Wang Ying Wang Xin Wang 73 1 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 62 0 0 13 Aug 2025
Artificial Intelligence and Generative Models for Materials Discovery -- A Review Albertus Denny Handoko Riko I Made AI4CE 88 1 0 05 Aug 2025
Autonomous Inorganic Materials Discovery via Multi-Agent Physics-Aware Scientific Reasoning Alireza Ghafarollahi Markus J. Buehler LRM 614 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 68 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 39 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 96 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 66 0 0 21 Jul 2025
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 44 0 0 09 Jun 2025
UniMate: A Unified Model for Mechanical Metamaterial Generation, Property Prediction, and Condition Confirmation Wangzhi Zhan Jianpeng Chen Dongqi Fu Dawei Zhou AI4CE 134 2 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 185 2 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 148 0 0 30 May 2025
Flexible MOF Generation with Torsion-Aware Flow Matching N. Kim Seongsu Kim Sungsoo Ahn AI4CE 333 1 0 23 May 2025
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 3DV AI4CE 220 4 0 22 May 2025
Space Group Equivariant Crystal Diffusion Rees Chang Angela Pak Alex Guerra Ni Zhan Nick Richardson Elif Ertekin Ryan P. Adams 233 2 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 165 2 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 334 4 0 08 May 2025
polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Ayush Jain Rampi Ramprasad 445 0 0 24 Apr 2025
Design Topological Materials by Reinforcement Fine-Tuned Generative Model Haosheng Xu Dongheng Qian Zhixuan Liu Yadong Jiang Jing Wang 116 1 0 17 Apr 2025
MatWheel: Addressing Data Scarcity in Materials Science Through Synthetic Data Wentao Li Yizhe Chen Jiangjie Qiu Xinyu Wang SyDa 88 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 110 0 0 09 Apr 2025
Answering Multimodal Exclusion Queries with Lightweight Sparse Disentangled RepresentationsInternational Conference on the Theory of Information Retrieval (ICTIR), 2025 Prachi Sumit Bhatia Srikanta Bedathur 174 0 0 04 Apr 2025
Improving Equivariant Networks with Probabilistic Symmetry BreakingInternational Conference on Learning Representations (ICLR), 2025 Hannah Lawrence Vasco Portilheiro Yan Zhang Sékou-Oumar Kaba 260 11 0 27 Mar 2025
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 151 0 0 26 Mar 2025
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 222 2 0 20 Mar 2025
On the Generalization Properties of Diffusion ModelsNeural Information Processing Systems (NeurIPS), 2023 Puheng Li Zhong Li Huishuai Zhang Jiang Bian 393 56 0 13 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 181 5 0 13 Mar 2025
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 ... K. J. Schmidt So Takamoto Aidan Thompson Julia Westermayr Brandon M. Wood 224 47 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 206 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 434 29 0 05 Mar 2025
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 142 8 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 196 11 0 28 Feb 2025
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 103 12 0 21 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 331 20 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 134 2 0 09 Feb 2025