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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 / 134 papers shown

Title
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
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers Izumi Takahara Kiyou Shibata Teruyasu Mizoguchi DiffM AI4CE 129 4 0 13 Jun 2024
FlowMM: Generating Materials with Riemannian Flow Matching Benjamin Kurt Miller Ricky T. Q. Chen Anuroop Sriram Brandon M. Wood 141 49 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 112 8 0 03 Jun 2024
Convergence of the denoising diffusion probabilistic models for general noise schedules Yumiharu Nakano DiffM 308 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 105 3 0 28 May 2024
Response Matching for generating materials and molecules Bingqing Cheng DiffM 98 3 0 15 May 2024
AdsorbDiff: Adsorbate Placement via Conditional Denoising Diffusion Adeesh Kolluru John R. Kitchin DiffM 115 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 257 42 0 02 Apr 2024
Diffusion-Driven Domain Adaptation for Generating 3D Molecules Haokai Hong Wanyu Lin Kay Chen Tan DiffM 109 2 0 01 Apr 2024
Space Group Informed Transformer for Crystalline Materials Generation Zhendong Cao Xiaoshan Luo Jianwei Lv Lei Wang AI4CE 157 24 0 23 Mar 2024
Physics-Informed Diffusion Models Jan-Hendrik Bastek WaiChing Sun D. Kochmann DiffM AI4CE 270 28 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 74 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 156 30 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 267 32 0 01 Mar 2024
Pretraining Strategy for Neural Potentials Zehua Zhang Zijie Li A. Farimani AI4CE 122 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 159 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 117 4 0 13 Feb 2024
Are LLMs Ready for Real-World Materials Discovery? Santiago Miret N. M. A. Krishnan 132 37 0 07 Feb 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 162 42 0 06 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 117 81 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 78 7 0 04 Feb 2024
Accelerating Material Property Prediction using Generically Complete Isometry Invariants Jonathan Balasingham Viktor Zamaraev V. Kurlin 129 7 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 72 3 0 22 Jan 2024
Generative Model for Constructing Reaction Path from Initial to Final States Akihide Hayashi So Takamoto Ju Li Daisuke Okanohara 81 3 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 170 13 0 08 Jan 2024
Vector Field Oriented Diffusion Model for Crystal Material Generation Astrid Klipfel Yael Fregier A. Sayede Zied Bouraoui DiffM 82 8 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 111 16 0 09 Dec 2023
Uncertainty-aware Surrogate Models for Airfoil Flow Simulations with Denoising Diffusion Probabilistic Models Qiang Liu Nils Thuerey DiffM AI4CE 108 23 0 08 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs Jiao Huang Qianli Xing Jinglong Ji Bo Yang 136 2 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 109 30 0 28 Nov 2023
Scalable Diffusion for Materials Generation Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 143 48 0 18 Oct 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design Xiang Fu Jia Zhang Andrew S. Rosen Tommi Jaakkola Jake A. Smith DiffM 119 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 92 4 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 128 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 293 20 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 134 16 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 99 3 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 114 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 95 8 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 90 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 103 22 0 04 Aug 2023
ChatMOF: An Autonomous AI System for Predicting and Generating Metal-Organic Frameworks Y. Kang Jihan Kim AI4CE LLMAG 105 12 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 147 88 0 30 Jul 2023
Towards Symmetry-Aware Generation of Periodic Materials Youzhi Luo Chengkai Liu Shuiwang Ji DiffM 157 29 0 06 Jul 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks T. Pakornchote A. Ektarawong Thiparat Chotibut 87 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 209 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 152 28 0 15 Jun 2023