Crystal Diffusion Variational Autoencoder for Periodic Material Generation

12 October 2021

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

42 / 42 papers shown

Title
Design Topological Materials by Reinforcement Fine-Tuned Generative Model Haosheng Xu Dongheng Qian Zhixuan Liu Yadong Jiang Jing Wang 29 1 0 17 Apr 2025
On the Generalization Properties of Diffusion Models Puheng Li Zhong Li Huishuai Zhang Jiang Bian 72 29 0 13 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 53 4 0 05 Mar 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 108 3 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 48 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 184 11 0 05 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 70 5 0 23 Jan 2025
DiffGAD: A Diffusion-based Unsupervised Graph Anomaly Detector Jinghan Li Yuan Gao Jinda Lu Junfeng Fang Congcong Wen Hui Lin Xiang Wang 45 1 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 33 0 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 32 5 0 10 Sep 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 H. Menze DiffM MedIm 47 2 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 25 0 0 30 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 34 2 0 13 Jun 2024
Convergence of the denoising diffusion probabilistic models for general noise schedules Yumiharu Nakano DiffM 49 0 0 03 Jun 2024
Physics-Informed Diffusion Models Jan-Hendrik Bastek WaiChing Sun D. Kochmann DiffM AI4CE 47 10 0 21 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 34 20 0 01 Mar 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 35 27 0 07 Feb 2024
Fine-Tuned Language Models Generate Stable Inorganic Materials as Text Nate Gruver Anuroop Sriram Andrea Madotto A. Wilson C. L. Zitnick Zachary W. Ulissi 25 55 0 06 Feb 2024
Accelerating Material Property Prediction using Generically Complete Isometry Invariants Jonathan Balasingham Viktor Zamaraev V. Kurlin 14 5 0 22 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 33 7 0 08 Jan 2024
Scalable Diffusion for Materials Generation Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 27 38 0 18 Oct 2023
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction Han Qi Xinyang Geng Stefano Rando Iku Ohama Aviral Kumar Sergey Levine DiffM 29 2 0 16 Oct 2023
Materials Informatics Transformer: A Language Model for Interpretable Materials Properties Prediction Hongshuo Huang Rishikesh Magar Chang Xu A. Farimani AI4CE 30 4 0 30 Aug 2023
ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks Y. Kang Jihan Kim AI4CE LLMAG 30 12 0 01 Aug 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks T. Pakornchote A. Ektarawong Thiparat Chotibut 23 4 0 22 Jun 2023
CrysGNN : Distilling pre-trained knowledge to enhance property prediction for crystalline materials Kishalay Das Bidisha Samanta Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly 15 17 0 14 Jan 2023
Score-based denoising for atomic structure identification Tim Hsu Babak Sadigh N. Bertin Cheol Woo Park James Chapman Vasily V. Bulatov Fei Zhou DiffM 32 6 0 05 Dec 2022
Equivariant Networks for Crystal Structures Sekouba Kaba Siamak Ravanbakhsh AI4CE 30 23 0 15 Nov 2022
Transferable E(3) equivariant parameterization for Hamiltonian of molecules and solids Yang Zhong Hongyu Yu Mao Su X. Gong H. Xiang 26 36 0 28 Oct 2022
GENIE: Higher-Order Denoising Diffusion Solvers Tim Dockhorn Arash Vahdat Karsten Kreis DiffM 43 104 0 11 Oct 2022
Periodic Graph Transformers for Crystal Material Property Prediction Keqiang Yan Yi Liu Yu-Ching Lin Shuiwang Ji AI4TS 88 84 0 23 Sep 2022
Diffusion Models: A Comprehensive Survey of Methods and Applications Ling Yang Zhilong Zhang Yingxia Shao Shenda Hong Runsheng Xu Yue Zhao Wentao Zhang Bin Cui Ming-Hsuan Yang DiffM MedIm 224 1,300 0 02 Sep 2022
Graph neural networks for materials science and chemistry Patrick Reiser Marlen Neubert André Eberhard Luca Torresi Chen Zhou ... Houssam Metni Clint van Hoesel Henrik Schopmans T. Sommer Pascal Friederich GNN AI4CE 37 370 0 05 Aug 2022
Few-Shot Diffusion Models Giorgio Giannone Didrik Nielsen Ole Winther DiffM 178 49 0 30 May 2022
SELFIES and the future of molecular string representations Mario Krenn Qianxiang Ai Senja Barthel Nessa Carson Angelo Frei ... Andrew Wang Andrew D. White A. Young Rose Yu A. Aspuru‐Guzik 22 147 0 31 Mar 2022
Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints Yong Zhao Edirisuriya M Dilanga Siriwardane Zhenyao Wu Nihang Fu Mohammed Al-Fahdi Ming Hu Jianjun Hu AI4CE 28 68 0 27 Mar 2022
Inverse design of 3d molecular structures with conditional generative neural networks Niklas W. A. Gebauer M. Gastegger Stefaan S. P. Hessmann Klaus-Robert Muller Kristof T. Schütt AI4CE 187 166 0 10 Sep 2021
Crystal structure prediction of materials with high symmetry using differential evolution Wenhui Yang Edirisuriya M Dilanga Siriwardane Rongzhi Dong Yuxin Li Jianjun Hu 210 16 0 20 Apr 2021
Diffusion Probabilistic Models for 3D Point Cloud Generation Shitong Luo Wei Hu 3DPC 180 721 0 02 Mar 2021
GraphDF: A Discrete Flow Model for Molecular Graph Generation Youzhi Luo Keqiang Yan Shuiwang Ji DRL 171 187 0 01 Feb 2021
The Open Catalyst 2020 (OC20) Dataset and Community Challenges L. Chanussot Abhishek Das Siddharth Goyal Thibaut Lavril Muhammed Shuaibi ... Brandon M. Wood Junwoong Yoon Devi Parikh C. L. Zitnick Zachary W. Ulissi 221 503 0 20 Oct 2020
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 219 1,337 0 12 Feb 2018