BOWEN DENG

Bowen Deng
Postdoc @ MIT

Bowen Deng
Postdoc @ MIT

I'm a postdoc researcher at MIT with Prof. Rafael Gómez-Bombarelli. I work at the intersection of materials science and artificial intelligence, especially on designing reliable AI for material discoveries at scales.
Before MIT, I completed my PhD at UC Berkeley MSE, advised by Prof. Gerbrand Ceder, and undergrad at UC Santa Barbara.

I'm a postdoc researcher at MIT with Prof. Rafael Gómez-Bombarelli. I work at the intersection of materials science and artificial intelligence, especially on designing reliable AI for material discoveries at scales.
Before MIT, I completed my PhD at UC Berkeley MSE, advised by Prof. Gerbrand Ceder, and undergrad at UC Santa Barbara.

I'm a postdoc researcher at MIT with Prof. Rafael Gómez-Bombarelli. I work at the intersection of materials science and artificial intelligence, especially on designing reliable AI for material discoveries at scales.
Before MIT, I completed my PhD at UC Berkeley MSE, advised by Prof. Gerbrand Ceder, and undergrad at UC Santa Barbara.

Google Scholar

ORCiD

Github

Linkedin

Linkedin

RGB Group

Ceder Group

Ceder Group

Research Experience

Research Experience

Research Experience

Learning Matter Group at MIT

09/2025-Current
Cambridge, MA

Agentic materials discovery with LLMs and MLIPs.

CEDER Group at Lawrence Berkeley National Lab

02/2021-08/2025
Berkeley, CA

Model designs, benchmarks and datasets of machine learning interatomic potentials (MLIPs).

Deep learning, first-principles simulation, thermodynamics, and statistical mechanics.

Modeling of Li-ion battery cathodes and solid-state Li-ion conductors.

Google DeepMind, Science Team

05/2024-11/2024
Mountain View, CA

Materials AI and thermodynamics.

Microsoft Research Asia

09/2020 – 12/2020
Beijing, China

Materials deep learning with graph neural networks.

Transport for Energy Application Lab at UCSB

01/2019 – 02/2020
Santa Barbara, CA

First-principles study of topological Dirac semimetals for thermal-electric applications.

Publications

Publications

Publications

Harnessing AtomisticSkills for Agentic Atomistic Research

B. Deng, B. Li, M. Cox, H. Chun, J. Nam, A. Lyssenko, S. Edamadaka, J. Ruza, X. Du, N. Segal, J. D. Sanchez, M. Xie, T. Perez, Y. Yao, M. Steiner, S. Majumdar, C. B. Musgrave, A. Chandra, A. Patra, D. Hohl, C. W. Coley, J. Li, R. Gómez-Bombarelli*

arXiv (2026)


Hierarchical high-throughput screening of alkaline-stable lithium-ion conductors combining machine learning and first-principles calculations

Z. Li‡, K. Jun‡, B. Deng, G. Ceder*
Cell Press Blue (2026)


Smooth Dynamic Cutoffs for Machine Learning Interatomic Potentials

K. Han, H. Cong, B. Deng, A. B. Farimani
ICML (2026)


DistMLIP: A Distributed Inference Platform for Machine Learning Interatomic Potentials

K. Han, B. Deng*, A. B. Farimani, G. Ceder

ICLR (2026)


Mechanisms of alkali ionic transport in amorphous oxyhalides solid state conductors

L. Binci, K. Jun, B. Deng, G. Ceder*
arXiv (2026)


Cross-functional transferability in foundation machine learning interatomic potentials

X. Huang, B. Deng*, P. Zhong, A. D. Kaplan, K. A. Persson, G. Ceder*
npj Comput. Mater. 11, 313 (2025)


Modeling phase transformations in Mn-rich disordered rocksalt cathodes with charge-informed machine- learning interatomic potentials

P. Zhong*, B. Deng, S. Anand, T. Mishra, G. Ceder*
Phys. Rev. Mater. 9, 105404 (2025)

Materials Graph Library (MatGL), an open-source graph deep learning library for materials science and chemistry

T. W. Ko, B. Deng, M. Nassar, L. Barroso-Luque, R. Liu, J. Qi, E. Liu, G. Ceder, S. Miret, S. P. Ong*

npj Comput. Mater. (2025)

Spin-informed universal graph neural networks for simulating magnetic ordering

W. Xu, R. Y. Sanspeur*, A. Kolluru, B. Deng, P. Harrington, S. Farrell, K. Reuter, J. R. Kitchin*
Proc. Natl. Acad. Sci. (2025)

A framework to evaluate machine learning crystal stability predictions

J. Riebesell*, R. E. A. Goodall, P. Benner, Y. Chiang, B. Deng, G. Ceder, M. Asta, A. A. Lee, A. Jain, K. A. Persson*
Nat. Mach. Intell. 7, 836–847 (2025)

Crystal structure prediction with host-guided inpainting generation and foundation potentials

P. Zhong*, X. Dai, B. Deng, G. Ceder, K. A. Persson*
Mater. Horiz. (2025).


A Foundational Potential Energy Surface Dataset for Materials

A. D. Kaplan, R. Liu, J. Qi, T. W. Ko, B. Deng, J. Riebesell, G. Ceder, K. A. Persson, S. P. Ong*

arXiv (2025).


A practical guide to machine learning interatomic potentials – Status and future

R. Jacobs*, D. Morgan*, S. Attarian, J. Meng, C. Shen, Z. Wu, C. Y. Xie, J. H. Yang, N. Artrith, B. Blaiszik, G. Ceder, K. Choudhary, G. Csanyi, E. D. Cubuk, B. Deng, R. Drautz, X. Fu, J. Godwin, V. Honavar, O. Isayev, A. Johansson, B. Kozinsky, S. Martiniani, S. P. Ong, I. Poltavsky, K. Schmidt, S. Takamoto, A. P. Thompson, J. Westermayr, B. M. Wood

Curr. Opin. Solid State Mater. Sci. 35, 101214 (2025)


Oxygen Dimerization-Driven Cation Migration Induces Voltage Hysteresis in Disordered Rocksalt Cathodes

B. Kim, P. Zhong, Y. Choi, S. Anand, H.-M. Hau, B. Deng, G. Ceder*

J. Am. Chem. Soc. 147, 223–233 (2025)


Systematic softening in universal machine learning interatomic potentials

B. Deng, Y. Choi, P. Zhong, J. Riebesell, S. Anand, Z. Li, K. Jun, K. A. Persson, G. Ceder*

npj Comput. Mater. 11, 9 (2025)


Effect of Cation Disorder on Lithium Transport in Halide Superionic Conductors

P. Zhong, S. Gupta, B. Deng, K. Jun, G. Ceder*

ACS Energy Lett. 9, 2775–2781 (2024)

Inpainting crystal structure generations with score-based denoising

X. Dai‡, P. Zhong‡, B. Deng, Y. Chen, G. Ceder*

ICML 2024 AI for Science Workshop (2024)

Deep learning of experimental electrochemistry for battery cathodes across diverse compositions

P. Zhong, B. Deng, T. He, Z. Lun, G. Ceder*

Joule 8, 1837–1854 (2024).


CHGNet as a pretrained universal neural network potential for charge-informed atomistic modelling

B. Deng, P. Zhong*, K. Jun, J. Riebesell, K. Han, C. J. Bartel, G. Ceder*

Nat. Mach. Intell. 1–11 (2023)


ULSA: unified language of synthesis actions for the representation of inorganic synthesis protocols

Z. Wang‡, K. Cruse‡, Y. Fei,
A. Chia, Y. Zeng, H. Huo, T. He,
B. Deng, O. Kononova*, G. Ceder*

Digit. Discov. 1, 313–324 (2022).


Phonon softening near topological phase transitions

S. Yue, ‡ B. Deng‡, Y. Liu‡, Y. Quan, R. Yang, B. Liao*

Phys. Rev. B 102, 235428 (2020)


Layer dependence of stacking order in nonencapsulated few-layer CrI3

K. Guo, B. Deng, Z. Liu, C. Gao, Z. Shi, L. Bi, L. Zhang, H. Lu, P. Zhou, L. Zhang, Y. Cheng, B. Peng*

Sci. China Mater. 63, 413–420 (2020).


Soft phonons and ultralow lattice thermal conductivity in the Dirac semimetal evolution

S. Yue, H. T. Chorsi, M. Goyal, T. Schumann, R. Yang, T. Xu,
B. Deng, S. Stemmer, J. A. Schuller, B. Liao*

Phys. Rev. Research 1, 033101 (2019)

Talks

CECAM Physics-aware machine learning for molecules and materials

6/2026
New York City, NY

[Session Chair] Materials Research Society (MRS) Winter Meeting

12/2025
Boston, MA

[Invited] American Physical Society (APS) March Meeting

3/2025
Anaheim, CA

[Invited] Materials Research Society (MRS) Bulletin Materials News Podcast

3/2025
Online

Materials Research Society (MRS) Winter Meeting

12/2024
Boston, MA

Electrochemical Society (ECS) PRiME

10/2024
Honolulu, HI

Gordon Research Conference (GRC) Computational Materials Science

7/2024
Newry, ME

[Invited] Microsoft Research Science Forum

6/2024
Online

[Invited] University of Michigan SciML Webinar

11/2023
Online

[Invited] UW-Madison Machine Learning Potentials - StAtus and FuturE (MLP-SAFE)

7/2023
Online

Materials Research Society (MRS) Spring Meeting

4/2023
San Francisco, CA

American Physical Society (APS) March Meeting

3/2023
Las Vegas, NV

Awards

Materials Research Society (MRS) Graduate Student Silver Award

12/2024
Boston, MA

Let's get to know each other.

Let's get to know each other.

Let's get to know each other.

Google Scholar

ORCiD

Github

Linkedin

© Bowendeng 2026. This website is designed by Bowen's wife :P

© Bowendeng 2026. This website is designed by Bowen's wife :P