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2110.06197
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Crystal Diffusion Variational Autoencoder for Periodic Material Generation
International Conference on Learning Representations (ICLR), 2021
12 October 2021
Jia Zhang
Xiang Fu
O. Ganea
Regina Barzilay
Tommi Jaakkola
DiffM
BDL
Re-assign community
ArXiv (abs)
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HuggingFace (1 upvotes)
Papers citing
"Crystal Diffusion Variational Autoencoder for Periodic Material Generation"
50 / 155 papers shown
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09 Dec 2023
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Nils Thuerey
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323
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0
08 Dec 2023
PerCNet: Periodic Complete Representation for Crystal Graphs
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Qianli Xing
Jinglong Ji
Bo Yang
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03 Dec 2023
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Pingchuan Ma
Yilun Du
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Andrew Spielberg
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Daniela Rus
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230
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28 Nov 2023
Scalable Diffusion for Materials Generation
International Conference on Learning Representations (ICLR), 2023
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KwangHwan Cho
Amil Merchant
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Igor Mordatch
E. D. Cubuk
339
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18 Oct 2023
MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design
International Conference on Learning Representations (ICLR), 2023
Xiang Fu
Jia Zhang
Andrew S. Rosen
Tommi Jaakkola
Jake A. Smith
DiffM
307
23
0
16 Oct 2023
Latent Conservative Objective Models for Data-Driven Crystal Structure Prediction
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Xinyang Geng
Stefano Rando
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183
5
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16 Oct 2023
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268
11
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16 Oct 2023
Crystal-GFN: sampling crystals with desirable properties and constraints
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Alexandre Duval
Alexandra Volokhova
Yoshua Bengio
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Michal Koziarski
Victor Schmidt
Gian-Marco Rignanese
Pierre-Paul De Breuck
Paulette Clancy
454
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Score dynamics: scaling molecular dynamics with picoseconds timestep via conditional diffusion model
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Babak Sadigh
Vasily V. Bulatov
Fei Zhou
326
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315
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30 Sep 2023
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Santiago Miret
239
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12 Sep 2023
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Rishikesh Magar
Chang Xu
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188
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30 Aug 2023
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Michael Pekala
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Nam Q. Le
Janna Domenico
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Christopher D. Stiles
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183
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09 Aug 2023
Diffusion probabilistic models enhance variational autoencoder for crystal structure generative modeling
Scientific Reports (Sci Rep), 2023
T. Pakornchote
Natthaphon Choomphon-anomakhun
Sorrjit Arrerut
C. Atthapak
S. Khamkaeo
Thiparat Chotibut
T. Bovornratanaraks
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200
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LLMAG
260
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01 Aug 2023
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Neural Information Processing Systems (NeurIPS), 2023
Rui Jiao
Wen-bing Huang
Peijia Lin
Jiaqi Han
Pin Chen
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357
151
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30 Jul 2023
Towards Symmetry-Aware Generation of Periodic Materials
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Youzhi Luo
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Shuiwang Ji
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412
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06 Jul 2023
StrainTensorNet: Predicting crystal structure elastic properties using SE(3)-equivariant graph neural networks
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A. Ektarawong
Thiparat Chotibut
151
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22 Jun 2023
A Systematic Survey in Geometric Deep Learning for Structure-based Drug Design
Zaixin Zhang
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Enhong Chen
Marinka Zitnik
474
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20 Jun 2023
Symmetry-Informed Geometric Representation for Molecules, Proteins, and Crystalline Materials
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Shengchao Liu
Weitao Du
Yanjing Li
Zhuoxinran Li
Zhiling Zheng
...
Anima Anandkumar
C. Borgs
J. Chayes
Ziqiao Wang
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297
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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
229
13
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CrysMMNet: Multimodal Representation for Crystal Property Prediction
Conference on Uncertainty in Artificial Intelligence (UAI), 2023
Kishalay Das
Pawan Goyal
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S. Bhattacharjee
Niloy Ganguly
124
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350
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222
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248
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Lik-Hang Lee
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In So Kweon
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376
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21 Mar 2023
Diffusing the Optimal Topology: A Generative Optimization Approach
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Faez Ahmed
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167
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Ewald-based Long-Range Message Passing for Molecular Graphs
International Conference on Machine Learning (ICML), 2023
Arthur Kosmala
Johannes Gasteiger
Nicholas Gao
Stephan Günnemann
345
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08 Mar 2023
Denoise Pretraining on Nonequilibrium Molecules for Accurate and Transferable Neural Potentials
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Yuyang Wang
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A. Farimani
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358
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Thermodynamic AI and the fluctuation frontier
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Faris M. Sbahi
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