Tian Xie

Researcher @ Microsoft Research. Previously @ MIT CSAIL & DMSE, DeepMind, Google X.

Find more about me in these platforms.

Welcome! I am a researcher and project lead at Microsoft Research AI4Science working at the intersection of deep learning and materials discovery. I am interested in solving the global sustainability challenges by combining innovations from deep learning, large-scale molecular simulation, and materials science. I work with a highly interdisciplinary team to rethink the paradigm for materials discovery, aiming to discover breakthrough materials for applications like energy storage and carbon capture.

Previously: I was a postdoc in the Computer Science and Artificial Intelligence Laboratory (CSAIL) at MIT from 2020 to 2022, co-advised by Tommi Jaakkola and Regina Barzilay. I got my PhD in Materials Science and Engineering at MIT in 2020, advised by Jeffrey C. Grossman. I got my BS in Chemistry at Peking University in 2015. I was a research intern at DeepMind, working with Pushmeet Kohli and James Kirkpatrick in 2019/05. I was a research intern at Google X in 2019/02.

recent news [earlier]

2022/12 I gave an invited talk about “Rethinking Materials Discovery with Generative Models” at AI4Science workshop in Rabat, Morocco
2022/12 I joined as a panelist at the AI4MAT workshop in NeurIPS 2022 at New Orleans, USA.
2022/10 I gave an invited talk about “Rethinking Materials Discovery with Generative Models” at Cantab Capital Institute for the Mathematics of Information in University of Cambridge.
2022/10 I gave an invited talk at Intel about “Rethinking Materials Discovery with Generative Models”.
2022/10 I gave an invited talk about “Rethinking Materials Discovery with Generative Models” at EGNE 2022 in Korea.
2022/10 I gave an invited talk at Meta AI (FAIR) about “Rethinking Materials Discovery with Generative Models”.
2022/09 I gave an invited talk about “Rethinking the Future of Machine Learning Guided Materials Discovery” at Shell.ai Scientific Conference 2022 on Digital Material Design for Sustainability and Circularity.
2022/07 I gave an invited talk about “Forward and inverse design of solid materials,” at NIST Artificial Intelligence for Materials Science (AIMS) workshop.

selected publications [full list]

  1. Accelerating amorphous polymer electrolyte screening by learning to reduce errors in molecular dynamics simulated properties
    Xie, Tian, France-Lanord, Arthur, Wang, Yanming, Lopez, Jeffrey, Stolberg, Michael A, Hill, Megan, Leverick, Graham Michael, Gomez-Bombarelli, Rafael, Johnson, Jeremiah A, Shao-Horn, Yang, and others,
    Nature communications 2022
    Spotlight Talk at NeurIPS 2020 ML4Molecules workshop
    HTML arXiv Video
  2. Crystal Diffusion Variational Autoencoder for Periodic Material Generation
    Xie, Tian*†, Fu, Xiang*, Ganea, Octavian-Eugen*, Barzilay, Regina, and Jaakkola, Tommi (*: equal contribution, †: corresponding author)
    International Conference on Learning Representations (ICLR) 2021
    Contributed talk (top 2 %) at the NeurIPS 2021 ML4PS Workshop
    HTML arXiv Code Dataset Video
  3. Charting Lattice Thermal Conductivity for Inorganic Crystals and Discovering Rare Earth Chalcogenides for Thermoelectrics
    Zhu, Taishan*, He, Ran*, Gong, Sheng*, Xie, Tian, Gorai, Prashun, Nielsch, Kornelius, and Grossman, Jeffrey C (*: equal contribution)
    Energy & Environmental Science 2021
    HTML PDF
  4. Graph dynamical networks for unsupervised learning of atomic scale dynamics in materials
    Xie, Tian, France-Lanord, Arthur, Wang, Yanming, Shao-Horn, Yang, and Grossman, Jeffrey C
    Nature communications 2019
    HTML arXiv PDF Media Code Dataset
  5. Machine learning enabled computational screening of inorganic solid electrolytes for suppression of dendrite formation in lithium metal anodes
    Ahmad, Zeeshan, Xie, Tian, Maheshwari, Chinmay, Grossman, Jeffrey C, and Viswanathan, Venkatasubramanian
    ACS central science 2018
    HTML arXiv PDF Media
  6. Crystal graph convolutional neural networks for an accurate and interpretable prediction of material properties
    Xie, Tian, and Grossman, Jeffrey C
    Physical review letters 2018
    HTML arXiv PDF Code