Tian Xie

A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

Publication

MatterGen: a generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Sasha Shysheya, Jonathan Crabbé, Lixin Sun, Jake Smith, Ryota Tomioka, Tian Xie

December 2023

PDF Publication Video Video Video Github

MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design

Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith

ICLR 2024 | October 2023

Publication Github

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, Tommi Jaakkola

International Conference on Learning Representations | October 2021

Publication

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties.

Tian Xie, Jeffrey Grossman

Physical Review Letters | April 2018, Vol 120 14: pp. 145301

DOI Publication Preprint PDF

A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

Publication

MatterGen: a generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Sasha Shysheya, Jonathan Crabbé, Lixin Sun, Jake Smith, Ryota Tomioka, Tian Xie

December 2023

PDF Publication Video Video Video Github

MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design

Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith

ICLR 2024 | October 2023

Publication Github

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, Tommi Jaakkola

International Conference on Learning Representations | October 2021

Publication

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties.

Tian Xie, Jeffrey Grossman

Physical Review Letters | April 2018, Vol 120 14: pp. 145301

DOI Publication Preprint PDF

A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

Publication

A generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Zilong Wang, Aliaksandra Shysheya, Jonathan Crabbé, Shoko Ueda, Roberto Sordillo, Lixin Sun, Jake Smith, Bichlien Nguyen, Hannes Schulz, Sarah Lewis, Chin-Wei Huang, Ziheng Lu, Yichi Zhou, Han Yang, Hongxia Hao, Jielan Li, Chunlei Yang, Wenjie Li, Ryota Tomioka, Tian Xie

Nature | January 2025

Publication

Crystal Graph Convolutional Neural Networks for an Accurate and Interpretable Prediction of Material Properties.

Tian Xie, Jeffrey Grossman

Physical Review Letters | April 2018, Vol 120 14: pp. 145301

DOI Publication Preprint PDF

MOFDiff: Coarse-grained Diffusion for Metal-Organic Framework Design

Xiang Fu, Tian Xie, Andrew S. Rosen, Tommi Jaakkola, Jake Smith

ICLR 2024 | October 2023

Publication Github

Crystal Diffusion Variational Autoencoder for Periodic Material Generation

Tian Xie, Xiang Fu, Octavian-Eugen Ganea, Regina Barzilay, Tommi Jaakkola

International Conference on Learning Representations | October 2021

Publication

MatterGen: a generative model for inorganic materials design

Claudio Zeni, Robert Pinsler, Daniel Zügner, Andrew Fowler, Matthew Horton, Xiang Fu, Sasha Shysheya, Jonathan Crabbé, Lixin Sun, Jake Smith, Ryota Tomioka, Tian Xie

December 2023

PDF Publication Video Video Video Github