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1909.00949
Cited By
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
Yoshua Bengio
DiffM
3DV
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Papers citing
"Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures"
34 / 34 papers shown
LLM Meets Diffusion: A Hybrid Framework for Crystal Material Generation
Subhojyoti Khastagir
Kishalay Das
Pawan Goyal
Seung-Cheol Lee
S. Bhattacharjee
Niloy Ganguly
161
4
0
27 Oct 2025
Space Group Equivariant Crystal Diffusion
Rees Chang
Angela Pak
Alex Guerra
Ni Zhan
Nick Richardson
Elif Ertekin
Ryan P. Adams
455
9
0
16 May 2025
Periodic Materials Generation using Text-Guided Joint Diffusion Model
International Conference on Learning Representations (ICLR), 2025
Kishalay Das
Subhojyoti Khastagir
Pawan Goyal
Seung-Cheol Lee
S. Bhattacharjee
Niloy Ganguly
DiffM
317
10
0
01 Mar 2025
A Periodic Bayesian Flow for Material Generation
International Conference on Learning Representations (ICLR), 2025
Hanlin Wu
Yuxuan Song
Jingjing Gong
Ziyao Cao
Y. Ouyang
Jianbing Zhang
Hao Zhou
Wei-Ying Ma
Jingjing Liu
DiffM
459
15
0
04 Feb 2025
DenseGNN: universal and scalable deeper graph neural networks for high-performance property prediction in crystals and molecules
npj Computational Materials (npj Comput. Mater.), 2024
Hongwei Du
Jiamin Wang
Jian Hui
Lanting Zhang
Hong Wang
AI4CE
GNN
292
30
0
08 Jan 2025
MOFFlow: Flow Matching for Structure Prediction of Metal-Organic Frameworks
International Conference on Learning Representations (ICLR), 2024
N. Kim
Seongsu Kim
Minsu Kim
Jinkyoo Park
Sungsoo Ahn
AI4CE
600
8
0
07 Oct 2024
Generative Hierarchical Materials Search
Neural Information Processing Systems (NeurIPS), 2024
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
293
16
0
10 Sep 2024
LLMatDesign: Autonomous Materials Discovery with Large Language Models
Shuyi Jia
Chao Zhang
Victor Fung
289
31
0
19 Jun 2024
Generative Inverse Design of Crystal Structures via Diffusion Models with Transformers
Izumi Takahara
Kiyou Shibata
Teruyasu Mizoguchi
DiffM
AI4CE
321
7
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
241
5
0
28 May 2024
Space Group Constrained Crystal Generation
Rui Jiao
Wenbing Huang
Yu Liu
Deli Zhao
Yang Liu
279
74
0
06 Feb 2024
Generative Design of Crystal Structures by Point Cloud Representations and Diffusion Model
iScience (iScience), 2024
Zhelin Li
Rami Mrad
Runxian Jiao
Guan Huang
Jun Shan
Shibing Chu
Yuanping Chen
255
6
0
24 Jan 2024
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
191
4
0
23 Dec 2023
Vector Field Oriented Diffusion Model for Crystal Material Generation
Astrid Klipfel
Yael Fregier
A. Sayede
Zied Bouraoui
DiffM
182
13
0
20 Dec 2023
Scalable Diffusion for Materials Generation
International Conference on Learning Representations (ICLR), 2023
Mengjiao Yang
KwangHwan Cho
Amil Merchant
Pieter Abbeel
Dale Schuurmans
Igor Mordatch
E. D. Cubuk
375
76
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
312
11
0
16 Oct 2023
Crystal-GFN: sampling crystals with desirable properties and constraints
Mila AI4Science
Alex Hernandez-Garcia
Alexandre Duval
Alexandra Volokhova
Yoshua Bengio
...
Michal Koziarski
Victor Schmidt
Gian-Marco Rignanese
Pierre-Paul De Breuck
Paulette Clancy
490
33
0
07 Oct 2023
Crystal Structure Prediction by Joint Equivariant Diffusion
Neural Information Processing Systems (NeurIPS), 2023
Rui Jiao
Wen-bing Huang
Peijia Lin
Jiaqi Han
Pin Chen
Yutong Lu
Yang Liu
DiffM
386
156
0
30 Jul 2023
Towards Symmetry-Aware Generation of Periodic Materials
Neural Information Processing Systems (NeurIPS), 2023
Youzhi Luo
Chengkai Liu
Shuiwang Ji
DiffM
434
42
0
06 Jul 2023
M
2
^2
2
Hub: Unlocking the Potential of Machine Learning for Materials Discovery
Neural Information Processing Systems (NeurIPS), 2023
Yuanqi Du
Yingheng Wang
Yin-Hua Huang
Jianan Canal Li
Yanqiao Zhu
T. Xie
Chenru Duan
J. Gregoire
Daniel Schwalbe-Koda
238
13
0
14 Jun 2023
Neural Structure Fields with Application to Crystal Structure Autoencoders
Communications Materials (Commun. Mater.), 2022
Naoya Chiba
Yuta Suzuki
Tatsunori Taniai
Ryo Igarashi
Yoshitaka Ushiku
Kotaro Saito
K. Ono
241
5
0
08 Dec 2022
ParticleGrid: Enabling Deep Learning using 3D Representation of Materials
IEEE International Conference on e-Science (ICE), 2022
Shehtab Zaman
E. Ferguson
Cécile Pereira
D. Akhiyarov
Mauricio Araya-Polo
Kenneth Chiu
DiffM
AI4CE
253
2
0
15 Nov 2022
Artificial Intelligence in Material Engineering: A review on applications of AI in Material Engineering
Advanced Engineering Materials (AEM), 2022
Lipichanda Goswami
Manoj Deka
Mohendra Roy
AI4CE
368
42
0
15 Sep 2022
Atomic structure generation from reconstructing structural fingerprints
Victor Fung
Shuyi Jia
Jiaxin Zhang
Sirui Bi
Junqi Yin
P. Ganesh
186
14
0
27 Jul 2022
Physics Guided Deep Learning for Generative Design of Crystal Materials with Symmetry Constraints
npj Computational Materials (npj Comput. Mater.), 2022
Yong Zhao
Edirisuriya M Dilanga Siriwardane
Zhenyao Wu
Nihang Fu
Mohammed Al-Fahdi
Ming Hu
Jianjun Hu
AI4CE
327
111
0
27 Mar 2022
Crystal Diffusion Variational Autoencoder for Periodic Material Generation
International Conference on Learning Representations (ICLR), 2021
Jia Zhang
Xiang Fu
O. Ganea
Regina Barzilay
Tommi Jaakkola
DiffM
BDL
847
386
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
542
22
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
201
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
181
39
0
16 Jun 2020
GEOM: Energy-annotated molecular conformations for property prediction and molecular generation
Simon Axelrod
Rafael Gómez-Bombarelli
3DV
AI4CE
526
299
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
499
186
0
15 May 2020
On the Morality of Artificial Intelligence
IEEE technology & society magazine (IEEE Technol. Soc. Mag.), 2019
A. Luccioni
Yoshua Bengio
AI4TS
FaML
172
29
0
26 Dec 2019
Generative adversarial networks (GAN) based efficient sampling of chemical space for inverse design of inorganic materials
npj Computational Materials (npj Comput. Mater.), 2019
Yabo Dan
Yong Zhao
Xiang Li
Shaobo Li
Ming Hu
Jianjun Hu
AI4CE
GAN
454
254
0
12 Nov 2019
Study of Deep Generative Models for Inorganic Chemical Compositions
Yoshihide Sawada
Koji Morikawa
Mikiya Fujii
GAN
172
13
0
25 Oct 2019
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