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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
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 91 19 0 23 Mar 2024
Physics-Informed Diffusion Models Jan-Hendrik Bastek WaiChing Sun D. Kochmann DiffM AI4CE 184 20 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 56 0 0 19 Mar 2024
Complete and Efficient Graph Transformers for Crystal Material Property Prediction Keqiang Yan Cong Fu Xiaofeng Qian Xiaoning Qian Shuiwang Ji 118 23 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 166 25 0 01 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 76 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 104 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 68 4 0 13 Feb 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 95 34 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 65 67 0 06 Feb 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 81 35 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 65 6 0 04 Feb 2024
Accelerating Material Property Prediction using Generically Complete Isometry Invariants Jonathan Balasingham Viktor Zamaraev V. Kurlin 75 5 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 48 3 0 22 Jan 2024
Generative Model for Constructing Reaction Path from Initial to Final States Akihide Hayashi So Takamoto Ju Li Daisuke Okanohara 70 2 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 73 8 0 08 Jan 2024
Vector Field Oriented Diffusion Model for Crystal Material Generation Astrid Klipfel Yael Fregier A. Sayede Zied Bouraoui DiffM 44 6 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 92 11 0 09 Dec 2023
Uncertainty-aware Surrogate Models for Airfoil Flow Simulations with Denoising Diffusion Probabilistic Models Qiang Liu Nils Thuerey DiffM AI4CE 74 18 0 08 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs Jiao Huang Qianli Xing Jinglong Ji Bo Yang 75 1 0 03 Dec 2023
DiffuseBot: Breeding Soft Robots With Physics-Augmented Generative Diffusion Models Tsun-Hsuan Wang Juntian Zheng Pingchuan Ma Yilun Du Byungchul Kim Andrew Spielberg Josh Tenenbaum Chuang Gan Daniela Rus AI4CE 82 26 0 28 Nov 2023
Scalable Diffusion for Materials Generation Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 85 43 0 18 Oct 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu Tian Xie Andrew S. Rosen Tommi Jaakkola Jake A. Smith DiffM 78 12 0 16 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 76 3 0 16 Oct 2023
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells Arsen Sultanov J. Crivello Tabea Rebafka Nataliya Sokolovska DiffM 70 6 0 16 Oct 2023
Crystal-GFN: sampling crystals with desirable properties and constraints Mila AI4Science Alex Hernandez-Garcia Alexandre Duval Alexandra Volokhova Yoshua Bengio Divya Sharma P. Carrier Yasmine Benabed Michal Koziarski Victor Schmidt 249 19 0 07 Oct 2023
Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model Tim Hsu Babak Sadigh Vasily V. Bulatov Fei Zhou 58 14 0 02 Oct 2023
Generative Design of inorganic compounds using deep diffusion language models Rongzhi Dong Nihang Fu dirisuriya M. D. Siriwardane Jianjun Hu DiffM 68 1 0 30 Sep 2023
MatSciML: A Broad, Multi-Task Benchmark for Solid-State Materials Modeling Kin Long Kelvin Lee Carmelo Gonzales Marcel Nassar Matthew Spellings Mikhail Galkin Santiago Miret 78 16 0 12 Sep 2023
Materials Informatics Transformer: A Language Model for Interpretable Materials Properties Prediction Hongshuo Huang Rishikesh Magar Chang Xu A. Farimani AI4CE 65 4 0 30 Aug 2023
Evaluating the diversity and utility of materials proposed by generative models Alexander New Michael Pekala Elizabeth A. Pogue Nam Q. Le Janna Domenico C. Piatko Christopher D. Stiles AI4CE 61 1 0 09 Aug 2023
Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling T. Pakornchote Natthaphon Choomphon-anomakhun Sorrjit Arrerut C. Atthapak S. Khamkaeo Thiparat Chotibut T. Bovornratanaraks DiffM 73 19 0 04 Aug 2023
ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks Y. Kang Jihan Kim AI4CE LLMAG 80 13 0 01 Aug 2023
Crystal Structure Prediction by Joint Equivariant Diffusion Rui Jiao Wen-bing Huang Peijia Lin Jiaqi Han Pin Chen Yutong Lu Yang Liu DiffM 93 70 0 30 Jul 2023
Towards Symmetry-Aware Generation of Periodic Materials Youzhi Luo Chengkai Liu Shuiwang Ji DiffM 94 25 0 06 Jul 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks T. Pakornchote A. Ektarawong Thiparat Chotibut 50 4 0 22 Jun 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design Zaixin Zhang Jiaxian Yan Qi Liu Enhong Chen Marinka Zitnik 108 1 0 20 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials Shengchao Liu Weitao Du Yanjing Li Zhuoxinran Li Zhiling Zheng ... Anima Anandkumar C. Borgs J. Chayes Hongyu Guo Jian Tang AI4CE 94 24 0 15 Jun 2023
M $^2$ Hub: Unlocking the Potential of Machine Learning for Materials Discovery Yuanqi Du Yingheng Wang Yin-Hua Huang Jianan Canal Li Yanqiao Zhu T. Xie Chenru Duan J. Gregoire Carla P. Gomes 63 8 0 14 Jun 2023
CrysMMNet: Multimodal Representation for Crystal Property Prediction Kishalay Das Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly 55 13 0 09 Jun 2023
A Crystal-Specific Pre-Training Framework for Crystal Material Property Prediction Haomin Yu Yanru Song Jilin Hu Chenjuan Guo B. Yang AI4CE 61 4 0 08 Jun 2023
Optimized Crystallographic Graph Generation for Material Science Astrid Klipfel Y. Frégier A. Sayede Zied Bouraoui 22 1 0 07 Jun 2023
Unified Model for Crystalline Material Generation Astrid Klipfel Y. Frégier A. Sayede Zied Bouraoui 24 6 0 07 Jun 2023
Training Diffusion Models with Reinforcement Learning Kevin Black Michael Janner Yilun Du Ilya Kostrikov Sergey Levine EGVM 152 377 0 22 May 2023
Leveraging Language Representation for Material Recommendation, Ranking, and Exploration Jiaxing Qu Yuxuan Richard Xie K. Ciesielski Claire E. Porter E. Toberer Elif Ertekin 68 3 0 01 May 2023
A Survey on Graph Diffusion Models: Generative AI in Science for Molecule, Protein and Material Mengchun Zhang Maryam Qamar Taegoo Kang Yuna Jung Chenshuang Zhang Sung-Ho Bae Chaoning Zhang DiffM MedIm 123 47 0 04 Apr 2023
A Complete Survey on Generative AI (AIGC): Is ChatGPT from GPT-4 to GPT-5 All You Need? Chaoning Zhang Chenshuang Zhang Sheng Zheng Yu Qiao Chenghao Li ... Lik-Hang Lee Yang Yang Heng Tao Shen In So Kweon Choong Seon Hong 186 170 0 21 Mar 2023
Diffusing the Optimal Topology: A Generative Optimization Approach Giorgio Giannone Faez Ahmed DiffM AI4CE 41 11 0 17 Mar 2023
Ewald-based Long-Range Message Passing for Molecular Graphs Arthur Kosmala Johannes Gasteiger Nicholas Gao Stephan Günnemann 129 30 0 08 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials Yuyang Wang Chang Xu Zijie Li A. Farimani AAML AI4CE 91 22 0 03 Mar 2023