Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures

3 September 2019

Jordan Hoffmann

Louis Maestrati

Yoshihide Sawada

Jian Tang

Jean Michel D. Sellier

Papers citing "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures"

34 / 34 papers shown

Title
Space Group Equivariant Crystal Diffusion Rees Chang Angela Pak Alex Guerra Ni Zhan Nick Richardson Elif Ertekin Ryan P. Adams 14 0 0 16 May 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model Kishalay Das Subhojyoti Khastagir Pawan Goyal Seung-Cheol Lee S. Bhattacharjee Niloy Ganguly DiffM 34 0 0 01 Mar 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 69 2 0 04 Feb 2025
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks N. Kim Seongsu Kim Minsu Kim Jinkyoo Park Sungsoo Ahn AI4CE 41 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 40 6 0 10 Sep 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models Shuyi Jia Chao Zhang Victor Fung 51 9 0 19 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
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 28 2 0 28 May 2024
Space Group Constrained Crystal Generation Rui Jiao Wenbing Huang Yu Liu Deli Zhao Yang Liu 24 29 0 06 Feb 2024
Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model Zhelin Li Rami Mrad Runxian Jiao Guan Huang Jun Shan Shibing Chu Yuanping Chen 29 2 0 24 Jan 2024
$Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning$ Towards End-to-End Structure Solutions from Information-Compromised Diffraction Data via Generative Deep Learning Gabriel Guo Judah Goldfeder Ling Lan Aniv Ray Albert Hanming Yang Boyuan Chen S. Billinge Hod Lipson 22 3 0 23 Dec 2023
Vector Field Oriented Diffusion Model for Crystal Material Generation Astrid Klipfel Yael Fregier A. Sayede Zied Bouraoui DiffM 19 4 0 20 Dec 2023
Scalable Diffusion for Materials Generation Mengjiao Yang KwangHwan Cho Amil Merchant Pieter Abbeel Dale Schuurmans Igor Mordatch E. D. Cubuk 29 39 0 18 Oct 2023
Data-Driven Score-Based Models for Generating Stable Structures with Adaptive Crystal Cells Arsen Sultanov J. Crivello Tabea Rebafka Nataliya Sokolovska DiffM 29 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 141 18 0 07 Oct 2023
Crystal Structure Prediction by Joint Equivariant Diffusion Rui Jiao Wen-bing Huang Peijia Lin Jiaqi Han Pin Chen Yutong Lu Yang Liu DiffM 24 60 0 30 Jul 2023
Towards Symmetry-Aware Generation of Periodic Materials Youzhi Luo Chengkai Liu Shuiwang Ji DiffM 29 21 0 06 Jul 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 34 6 0 14 Jun 2023
Neural Structure Fields with Application to Crystal Structure Autoencoders Naoya Chiba Yuta Suzuki Tatsunori Taniai Ryo Igarashi Yoshitaka Ushiku Kotaro Saito K. Ono 16 4 0 08 Dec 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials Shehtab Zaman E. Ferguson Cécile Pereira D. Akhiyarov Mauricio Araya-Polo Kenneth Chiu DiffM AI4CE 21 2 0 15 Nov 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering Lipichanda Goswami Manoj Deka Mohendra Roy AI4CE 37 19 0 15 Sep 2022
Atomic structure generation from reconstructing structural fingerprints Victor Fung Shuyi Jia Jiaxin Zhang Sirui Bi Junqi Yin P. Ganesh 30 11 0 27 Jul 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 36 68 0 27 Mar 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation Tian Xie Xiang Fu O. Ganea Regina Barzilay Tommi Jaakkola DiffM BDL 212 232 0 12 Oct 2021
Crystal structure prediction of materials with high symmetry using differential evolution Wenhui Yang Edirisuriya M Dilanga Siriwardane Rongzhi Dong Yuxin Li Jianjun Hu 224 16 0 20 Apr 2021
Predicting Material Properties Using a 3D Graph Neural Network with Invariant Local Descriptors Boyu Zhang Mushen Zhou Jianzhong Wu Fuchang Gao AI4CE 3DV 19 0 0 16 Feb 2021
Real-time 3D Nanoscale Coherent Imaging via Physics-aware Deep Learning Henry Chan Y. Nashed S. Kandel S. Hruszkewycz S. Sankaranarayanan R. Harder Mathew J. Cherukara 16 35 0 16 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation Simon Axelrod Rafael Gómez-Bombarelli 3DV AI4CE 28 205 0 09 Jun 2020
An invertible crystallographic representation for general inverse design of inorganic crystals with targeted properties Zekun Ren S. Tian Juhwan Noh Felipe Oviedo G. Xing ... Qianxiao Li Senthilnath Jayavelu K. Hippalgaonkar Yousung Jung Tonio Buonassisi AI4CE 29 130 0 15 May 2020
On the Morality of Artificial Intelligence A. Luccioni Yoshua Bengio AI4TS FaML 22 23 0 26 Dec 2019
Generative adversarial networks (GAN) based efficient sampling of chemical space for inverse design of inorganic materials Yabo Dan Yong Zhao Xiang Li Shaobo Li Ming Hu Jianjun Hu AI4CE GAN 24 192 0 12 Nov 2019
Study of Deep Generative Models for Inorganic Chemical Compositions Yoshihide Sawada Koji Morikawa Mikiya Fujii GAN 14 13 0 25 Oct 2019
Junction Tree Variational Autoencoder for Molecular Graph Generation Wengong Jin Regina Barzilay Tommi Jaakkola 224 1,338 0 12 Feb 2018
Learning a Probabilistic Latent Space of Object Shapes via 3D Generative-Adversarial Modeling Jiajun Wu Chengkai Zhang Tianfan Xue Bill Freeman J. Tenenbaum GAN 171 1,940 0 24 Oct 2016