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Sarah Allec

Materials Scientist, Materials Discovery Team · Pacific Northwest National Laboratory

sarah.allec@gmail.com
sarah-allec.github.io
GitHub · LinkedIn · Google Scholar · ORCID

I combine physics-based simulation with AI, from Bayesian models to autonomous agents, to design new materials and close the loop between computation and experiment.

Experience

2024 – present
Materials Scientist
Pacific Northwest National Laboratory · Materials Discovery Team · Richland, WA

Research on active learning, uncertainty-aware machine learning, and atomistic modeling for materials discovery, autonomous synthesis, and nuclear waste form design.

2022 – 2024
Research Scientist II
Citrine Informatics · External Research Department · Remote

Materials informatics research on funded programs, including physics-informed machine learning for glass design and multi-institutional data management for combinatorial materials science.

2020 – 2022
Postdoctoral Research Associate
Pacific Northwest National Laboratory · Basic & Applied Molecular Foundations Group · Richland, WA

Computational design of carbon capture solvents and catalysts using ab initio molecular dynamics and density functional theory.

Education

2015 – 2020
Ph.D. in Materials Science & Engineering
University of California, Riverside
  • Thesis: Atomistic Modeling of Amorphous Materials
  • Advisors: P. Alex Greaney (Ph.D.) and Bryan M. Wong (M.S., 2018)
  • NSF Graduate Research Fellowship, NASA MIRO FIELDS Graduate Student Fellowship
2011 – 2015
B.S. in Applied Mathematics (Physics emphasis)
University of California, Riverside
  • Graduated summa cum laude
  • Regents Scholarship

Publications29 peer-reviewed articles and book chapters

2026
  1. 29.Comparison of DeePMD, MTP, GAP, ACE and MACE Machine-Learned Potentials for Radiation-Damage Simulations: A User Perspective A. Roy, R. Devanathan, S. Allec, G. Nandipati, A. M. Casella, D. J. Senor, D. D. Johnson, G. Balasubramanian, A. Soulami. Advanced Intelligent Discovery, e202500196 (2026). doi:10.1002/aidi.202500196
  2. 28.Toward Intelligent Multimodal Holography for Real-Time Chemical Imaging of Dynamic Ion Separation G. Ricchiuti, S. I. Allec, M. Ziatdinov, V. Prabhakaran. Advanced Intelligent Discovery 2, e202500237 (2026). doi:10.1002/aidi.202500237
  3. 27.Boron Coordination in Multicomponent Glasses: Analytical Models and Machine Learning With Uncertainty C. E. Curry, M. Diaz-Acevedo, D. Wang, S. I. Allec, J. J. Neeway, J. D. Vienna, X. Lu. International Journal of Applied Glass Science 17, e70043 (2026). doi:10.1111/ijag.70043
  4. 26.Predicting Nepheline Formation in Nuclear Waste Glasses Using Machine Learning With Uncertainty Quantification M. Diaz-Acevedo, C. E. Curry, X. Lu, S. Chong, S. I. Allec, J. D. Vienna. International Journal of Applied Glass Science 17, e70062 (2026). doi:10.1111/ijag.70062
  5. 25.Agentic workflow enables the recovery of critical materials from complex feedstocks via selective precipitation A. Ritchhart, S. I. Allec, P. Butreddy, K. Kulesa, Q. Wang, D. T. Nguyen, M. Ziatdinov, E. Nakouzi. Materials Horizons 13, 7008-7014 (2026). doi:10.1039/d6mh00475j
  6. 24.Assessing universal MLIP robustness with per-atom uncertainty for simulations of solid-liquid interfaces J. A. Bilbrey, J. S. Firoz, S. I. Allec, H. W. Sprueill, A. D. von Rueden, B. A. Jackson, S. Raugei, M. S. Lee, S. Choudhury. npj Computational Materials 12, 291 (2026). doi:10.1038/s41524-026-02051-8
2025
  1. 23.Active and transfer learning with partially Bayesian neural networks for materials and chemicals S. I. Allec, M. Ziatdinov. Digital Discovery 4, 1284-1297 (2025). doi:10.1039/d5dd00027k
  2. 22.Computational Investigation of a CO2 Conversion Strategy via Diels–Alder Reaction in a Carbon Capture Solvent D. Zhang, M. T. Manetsch, S. I. Allec, L. Kollias, R. Rousseau, D. J. Heldebrant, V. A. Glezakou. ACS Omega 10, 23663-23672 (2025). doi:10.1021/acsomega.5c02620
  3. 21.Toward autonomous materials synthesis via reaction–diffusion coupling A. Ritchhart, S. I. Allec, H. M. Job, P. Butreddy, M. Ziatdinov, E. Nakouzi. APL Machine Learning 3, 036109 (2025). doi:10.1063/5.0267949
2024
  1. 20.A Case Study of Multimodal, Multi-institutional Data Management for the Combinatorial Materials Science Community S. I. Allec, E. S. Muckley, N. S. Johnson, C. K. H. Borg, D. J. Kirsch, J. Martin, R. Pant, I. Takeuchi, A. S. Lee, J. E. Saal, L. Ward, A. Mehta. Integrating Materials and Manufacturing Innovation 13, 406-419 (2024). doi:10.1007/s40192-024-00345-7
  2. 19.Tetrameric self-assembling of water-lean solvents enables carbamate anhydride-based CO2 capture chemistry J. Leclaire, D. J. Heldebrant, K. Grubel, J. Septavaux, M. Hennebelle, E. D. Walter, Y. Chen, J. L. Bañuelos, D. Zhang, M. T. Nguyen, D. Ray, S. I. Allec, D. Malhotra, W. Joo, J. King. Nature Chemistry 16, 1160-1168 (2024). doi:10.1038/s41557-024-01495-z
  3. 18.Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability S. I. Allec, X. Lu, D. R. Cassar, X. T. Nguyen, V. I. Hegde, T. Mahadevan, M. Peterson, J. Du, B. J. Riley, J. D. Vienna, J. E. Saal. Journal of the American Ceramic Society 107, 7784-7799 (2024). doi:10.1111/jace.19937
  4. 17.Molecular Understanding of Nitrogen Oxide Fixation of Water-Lean Carbon Capture Solvents by Atomistic Modeling L. Kollias, M. T. Nguyen, S. I. Allec, D. Malhotra, D. Zhang, R. Rousseau, V. A. Glezakou, P. K. Koech, D. J. Heldebrant. Industrial & Engineering Chemistry Research 63, 12316-12324 (2024). doi:10.1021/acs.iecr.4c01143
  5. 16.Towards informatics-driven design of nuclear waste forms V. I. Hegde, M. Peterson, S. I. Allec, X. Lu, T. Mahadevan, T. Nguyen, J. Kalahe, J. Oshiro, R. J. Seffens, E. K. Nickerson, J. Du, B. J. Riley, J. D. Vienna, J. E. Saal. Digital Discovery 3, 1450-1466 (2024). doi:10.1039/d4dd00096j
2023
  1. 15.The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO2(101) R. Ma, C. R. O’Connor, G. Collinge, S. I. Allec, M. S. Lee, Z. Dohnálek. The Journal of Physical Chemistry Letters 14, 2542-2550 (2023). doi:10.1021/acs.jpclett.3c00175
  2. 14.Dynamic Evolution of Palladium Single Atoms on Anatase Titania Support Determines the Reverse Water–Gas Shift Activity L. Chen, S. I. Allec, M. T. Nguyen, L. Kovarik, A. S. Hoffman, J. Hong, D. Meira, H. Shi, S. R. Bare, V. A. Glezakou, R. Rousseau, J. Szanyi. Journal of the American Chemical Society 145, 10847-10860 (2023). doi:10.1021/jacs.3c02326
  3. 13.Enhancing CO2 Transport Across a PEEK-Ionene Membrane and Water-Lean Solvent Interface E. D. Walter, D. Zhang, Y. Chen, K. S. Han, J. D. Bazak, S. Burton, K. O'Harra, D. W. Hoyt, J. E. Bara, D. Malhotra, S. I. Allec, V. A. Glezakou, D. J. Heldebrant, R. Rousseau. ChemSusChem 16, e202300157 (2023). doi:10.1002/cssc.202300157
2022
  1. 12.Assessing entropy for catalytic processes at complex reactive interfaces L. Kollias, G. Collinge, D. Zhang, S. I. Allec, P. K. Gurunathan, G. Piccini, S. F. Yuk, M. T. Nguyen, M. S. Lee, V. A. Glezakou, R. Rousseau. Annual Reports in Computational Chemistry, 3-51 (2022). Book chapter. doi:10.1016/bs.arcc.2022.09.004
  2. 11.Advanced Theory and Simulation to Guide the Development of CO2 Capture Solvents L. Kollias, D. Zhang, S. I. Allec, M. T. Nguyen, M. S. Lee, D. C. Cantu, R. Rousseau, V. A. Glezakou. ACS Omega 7, 12453-12466 (2022). doi:10.1021/acsomega.1c07398
2021
  1. 10.The electrolyte comprising more robust water and superhalides transforms Zn-metal anode reversibly and dendrite-free C. Zhang, W. Shin, L. Zhu, C. Chen, J. C. Neuefeind, Y. Xu, S. I. Allec, C. Liu, Z. Wei, A. Daniyar, J. Jiang, C. Fang, P. A. Greaney, X. Ji. Carbon Energy 3, 339-348 (2021). doi:10.1002/cey2.70
  2. 9.The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study S. I. Allec, M. T. Nguyen, R. Rousseau, V. A. Glezakou. The Journal of Chemical Physics 155, 044702 (2021). doi:10.1063/5.0048894
  3. 8.Amphilic Water-Lean Carbon Capture Solvent Wetting Behavior through Decomposition by Stainless-Steel Interfaces M. T. Nguyen, K. Grubel, D. Zhang, P. K. Koech, D. Malhotra, S. Allec, R. Rousseau, V. A. Glezakou, D. J. Heldebrant. ChemSusChem 14, 5283-5292 (2021). doi:10.1002/cssc.202101350
2019
  1. 7.Linear-Response and Real-Time, Time-Dependent Density Functional Theory for Predicting Optoelectronic Properties of Dye-Sensitized Solar Cells S. I. Allec, A. Kumar, B. M. Wong. Dye-Sensitized Solar Cells, 171-201 (2019). Book chapter. doi:10.1016/B978-0-12-814541-8.00005-7
  2. 6.Heterogeneous CPU+GPU-Enabled Simulations for DFTB Molecular Dynamics of Large Chemical and Biological Systems S. I. Allec, Y. Sun, J. Sun, C. A. Chang, B. M. Wong. Journal of Chemical Theory and Computation 15, 2807-2815 (2019). doi:10.1021/acs.jctc.8b01239
  3. 5.Chirality Induced Spin Selectivity of Photoexcited Electrons in Carbon-Sulfur [n]Helicenes J. M. Matxain, J. M. Ugalde, V. Mujica, S. I. Allec, B. M. Wong, D. Casanova. ChemPhotoChem 3, 770-777 (2019). doi:10.1002/cptc.201900128
2018
  1. 4.A Highly Stretchy, Transparent Elastomer with the Capability to Automatically Self-Heal Underwater Y. Cao, H. Wu, S. I. Allec, B. M. Wong, D. S. Nguyen, C. Wang. Advanced Materials 30, 1804602 (2018). doi:10.1002/adma.201804602
2017
  1. 3.A Transparent, Self-Healing, Highly Stretchable Ionic Conductor Y. Cao, T. G. Morrissey, E. Acome, S. I. Allec, B. M. Wong, C. Keplinger, C. Wang. Advanced Materials 29, 1605099 (2017). doi:10.1002/adma.201605099
2016
  1. 2.Unusual Bandgap Oscillations in Template-Directed π-Conjugated Porphyrin Nanotubes S. I. Allec, N. V. Ilawe, B. M. Wong. The Journal of Physical Chemistry Letters 7, 2362-2367 (2016). doi:10.1021/acs.jpclett.6b01020
  2. 1.Inconsistencies in the Electronic Properties of Phosphorene Nanotubes: New Insights from Large-Scale DFT Calculations S. I. Allec, B. M. Wong. The Journal of Physical Chemistry Letters 7, 4340-4345 (2016). doi:10.1021/acs.jpclett.6b02271

Open-source software

Invited talks

Awards & fellowships

  • NERSC Director's Reserve Award
    National Energy Research Scientific Computing Center, 2024. Active machine learning for nuclear waste form design
  • DOE Mission Science Award
    National Energy Research Scientific Computing Center, 2022 – 2023. Computational screening of redox couples for electrochemical direct air capture of CO2
  • NSF Graduate Research Fellowship
    National Science Foundation, 2017 – 2020
  • NASA MIRO FIELDS Graduate Student Fellowship
    NASA, 2016 – 2017
  • Regents Scholarship
    University of California, Riverside, 2011 – 2015

Mentoring & service

  • Peer reviewer
    RSC Digital Discovery; DOE Office of Science SBIR/STTR proposals, 2023 – present
  • Undergraduate research mentor
    Cal Poly San Luis Obispo Materials Engineering Summer Research Program, 2023
  • Workshop leader
    North American Materials Education Symposium, 2023
  • Community volunteer
    Interfaith Sanctuary, Boise, ID, 2023 – present
  • Graduate intern mentor
    DOE Science Undergraduate Laboratory Internships (SULI) program, PNNL, 2021
  • Co-President and Treasurer
    Association for Women in Science, UC Riverside chapter, 2018 – 2020
  • Mentor and tutor
    School on Wheels, Riverside, CA, 2018 – 2021

Updated September 2026. Current version at sarah-allec.github.io/cv.