Jamal Abou Haibeh

I predict materials’ properties with first principles and machine learning.

About

I am a PhD candidate in Chemical Engineering at McGill University, supervised by Prof. Samuel Huberman, and a collaborator at Mila – Quebec AI Institute in the group of Prof. Yoshua Bengio. My goal is to predict materials’ properties using first-principles calculations and machine learning.

My PhD focuses on accelerating functional materials innovation through machine learning, with an emphasis on battery materials such as cathodes and solid electrolytes. With Mila, I co-developed OBELiX, a curated dataset of crystal structures and measured ionic conductivities of lithium solid-state electrolytes.

During my master’s at the University of Ottawa, I studied phonon hydrodynamics in fluorides, alkali hydrides, and bilayer graphene (thesis).

Education

PhD, Chemical Engineering In progressMcGill University
Montréal, Canada
MASc, Chemical EngineeringUniversity of Ottawa
Ottawa, Canada
BSc, Chemical EngineeringMu’tah University
Al-Karak, Jordan

Research

Materials property prediction

Predicting the structural, mechanical, electronic, and thermal properties of materials from first principles.

Machine learning for materials

Datasets, graph neural networks, and machine-learned interatomic potentials that learn from first-principles and experimental data.

Battery materials

Cathodes and solid electrolytes for lithium batteries: understanding what controls their performance and how to improve it.

Thermal transport

Studying the three regimes of phonon heat transport, ballistic, hydrodynamic, and diffusive, for bulk and two-dimensional materials.

Publications

Journal articles

Accounting for the length-scale dependence of thermal diffusivity in pristine and defect-rich 3C-SiC measured with transient thermal gratings K. Vasudeva, S. Huberman, A. P. C. Wylie, M. Rae, J. Demiane, J. Abou Haibeh, et al., M. P. Short, S. E. Ferry Physical Review Materials 10, 103602 (2026) DOI arXiv
Controllable hydro-thermoelastic heat transport in ultrathin semiconductors at room temperature S. Varghese, J. Tur-Prats, J. D. Mehew, D. Saleta Reig, R. Farris, J. Camacho, et al., incl. J. Abou Haibeh Nature Physics (2026) DOI
Impact of exchange–correlation functionals on predictions of phonon hydrodynamics: a study of fluorides, chlorides, and hydrides J. Abou Haibeh, S. Huberman Materials Research Express 13, 085901 (2026) DOI arXiv
OBELiX: a curated dataset of crystal structures and experimentally measured ionic conductivities for lithium solid-state electrolytes F. Therrien, J. Abou Haibeh, D. Sharma, R. Hendley, L. Wairimu Mungai, S. Sun, A. Tchagang, J. Su, S. Huberman, Y. Bengio, H. Guo, A. Hernández-García, H. Shin Digital Discovery 5, 910–918 (2026) DOI arXiv Dataset
On the question of second sound in germanium: a theoretical viewpoint S. Huberman, C. Zhang, J. Abou Haibeh Journal of Physics: Condensed Matter 37, 435601 (2025) DOI arXiv

Preprints

Anisotropic pressure response of thermal conductivity in crystalline polytetrafluoroethylene M. Adi, J. Abou Haibeh, S. Huberman arXiv:2610.14220 (2026), under review arXiv

Conference presentations

OBELiX dataset: accelerating machine learning innovation for high-performance solid-state electrolytes J. Abou Haibeh et al. (oral presentation) Canadian Chemical Engineering Conference (CSChE 2025), Montréal, October 2025
Impact of mechanical deformation on phonon hydrodynamics in two-dimensional materials J. Abou Haibeh, S. Huberman APS March Meeting, Minneapolis, 2024 (CC04.007)
Hydrodynamic heat transport modeling: continuum models and the BTE A. Sokolov, J. Abou Haibeh, M. Simoncelli, S. Huberman APS March Meeting, Minneapolis, 2024 (OD01.094)
Revisiting the question of second sound in germanium S. Huberman, J. Abou Haibeh, C. Zhang, Q. Song APS March Meeting, Las Vegas, 2023 (LL06.005)
First-principles application of the Guyer criteria and heat-pulse simulation for phonon hydrodynamics in fluorides and alkali hydrides S. Huberman, J. Abou Haibeh, C. Zhang APS March Meeting, Las Vegas, 2023 (LL06.007)

Thesis

Phonon hydrodynamics in fluorides, alkali hydrides, and bilayer graphene J. Abou Haibeh MSc thesis, University of Ottawa (2022) uOttawa repository

Full list on Google Scholar →

Code

OBELiX Curated dataset of crystal structures and measured ionic conductivities of lithium solid-state electrolytes, with tools to load and benchmark it (Python). GitHub Paper
Phonon Dispersion Generator for ShengBTE Generates and plots phonon dispersion curves from ShengBTE output (Python). Featured on ShengBTE.org and archived on Zenodo. GitHub ShengBTE.org Zenodo
Phonon_hydrodynamics Evaluation of Guyer’s criteria for hydrodynamic phonon transport from first-principles scattering rates (Python). GitHub

News

May 2026Released the Phonon Dispersion Generator for ShengBTE, now featured on ShengBTE.org.
Jan 2026OBELiX dataset paper published in Digital Discovery.
Oct 2025Presented the OBELiX dataset at the Canadian Chemical Engineering Conference (CSChE 2025) in Montréal.
Mar 2024APS March Meeting 2024, Minneapolis: presented Impact of mechanical deformation on phonon hydrodynamics in two-dimensional materials and co-authored Hydrodynamic heat transport modeling: continuum models and the BTE.
Mar 2023APS March Meeting 2023, Las Vegas: presented First-principles application of the Guyer criteria and heat-pulse simulation for phonon hydrodynamics in fluorides and alkali hydrides and co-authored Revisiting the question of second sound in germanium.
Dec 2022 – Jan 2023Completed my MASc at the University of Ottawa and started my PhD at McGill University.