Founding Scientist, Mirror Physics — New York, NY
June 2025 to October 2026
Physics-based simulation (DFT, classical MD, docking, FEP), LLM agents for computer-assisted drug design, and MLIP architecture development
Postdoctoral Associate, Massachusetts Institute of Technology — Cambridge, MA
June 2022 to May 2025
Department of Materials Science and Engineering; Advisor: Prof. Rafael Gómez-Bombarelli
Graduate Research Assistant, University of Florida — Gainesville, FL
August 2017 to May 2022
Department of Chemical Engineering; Advisor: Prof. David Hibbitts
Thesis: Using Probe Species and Reactions to Study Catalyst Active Site Structures and Develop Density Functional Theory Models
Master’s Thesis Researcher, University of Florida — Gainesville, FL
November 2016 to July 2017
Department of Chemical Engineering; Advisor: Prof. David Hibbitts
ORISE Intern, Environmental Protection Agency, Office of Pesticide Programs — Fort Meade, MD
August 2015 to August 2016
Liao, Y.-L.; Hoffman, A. J.; Shen, S. C.; Duval, A.; Norwood, S. W.; Smidt, T. EquiformerV3: Scaling Efficient, Expressive, and General SE(3)-Equivariant Graph Attention Transformers. arXiv 2026, 2604.09130.
Ferri-Vicedo, P.; Hoffman, A. J.; Singhal, A.; Gómez-Bombarelli, R. High-throughput transition-state searches in zeolite nanopores. Nat. Comput. Sci. 2026, 6, 6, 617–629. DOI: 10.1038/s43588-026-00964-4.
Pan, E.; Kwon, S.; Liu, S.; Xie, M.; Hoffman, A. J.; Duan, Y.; Prein, T.; Sheriff, K.; Román-Leshkov, Y.; Moliner, M.; Gómez-Bombarelli, R.; Olivetti, E. A. DiffSyn: a generative diffusion approach to materials synthesis planning. Nat. Comput. Sci. 2026, 6, 4, 404–416. DOI: 10.1038/s43588-025-00949-9.
Lee, H.; Kwon, S.; Hoffman, A. J.; Zhu, J.; Xie, M.; Pan, E.; Vattipalli, V.; Moini, A.; Debellis, A.; Olivetti, E.; Gómez-Bombarelli, R.; Román-Leshkov, Y. Data-Driven SDA Design and High-Throughput Experimentation for the Synthesis of High-Silica Small-Pore Zeolites Containing lta-cavities. ChemRxiv 2025. DOI: 10.26434/chemrxiv-2025-d7qzq.
Xie, M.; Schwalbe-Koda, D.; Semanate-Esquivel, Y. M.; Bello-Jurado, E.; Hoffman, A. J.; Santiago-Reyes, O.; Paris, C.; Moliner, M.; Gómez-Bombarelli, R. A comprehensive mapping of zeolite–template chemical space. Nat. Comput. Sci. 2025, 5, 8, 661–674. DOI: 10.1038/s43588-025-00842-5.
Hoffman, A. J.; Xie, M.; Gómez-Bombarelli, R. Learning descriptors to predict organic structure-directing agent applicability in zeolite synthesis. Microporous Mesoporous Mater. 2025, 386, 113467. DOI: 10.1016/j.micromeso.2024.113467.
Ezenwa, S.; Montalvo-Castro, H.; Hoffman, A. J.; Locht, H.; Attebery, J.; Jan, D.-Y.; Schmithorst, M.; Chmelka, B.; Hibbitts, D.; Gounder, R. Synthetic Placement of Active Sites in MFI Zeolites for Selective Toluene Methylation to para-Xylene. J. Am. Chem. Soc. 2024, 146, 15, 10666–10678. DOI: 10.1021/jacs.4c00373.
Balcom, H.; Hoffman, A. J.; Locht, H.; Hibbitts, D. Brønsted Acid Strength Does Not Change for Bulk and External Sites of MFI except for Al Substitution Where Silanol Groups Form. ACS Catal. 2023, 4470–4487. DOI: 10.1021/acscatal.3c00076.
Hoffman, A. J.; Asokan, C.; Gadinas, N.; Schroeder, E.; Zakem, G.; Nystrom, S. V.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Experimental and Theoretical Characterization of Rh Single Atoms Supported on γ-Al2 O3 with Varying Hydroxyl Contents during NO Reduction by CO. ACS Catal. 2022, 12 (19), 11697–11715. DOI: 10.1021/acscatal.2c02813.
Bickel, E. E.; Hoffman, A. J.; Lee, S.; Snider, H. E.; Nimlos, C. T.; Zamiechowski, N. K.; Hibbitts, D. D.; Gounder, R. Altering the Arrangement of Framework Al Atoms in MEL Zeolites Using Mixtures of Tetrabutylammonium and Sodium Structure-Directing Agents. Chem. Mater. 2022, 34 (15), 6835–6852. DOI: 10.1021/acs.chemmater.2c01083.
Marsden, G.; Kostetskyy, P.; Sekiya, R.-S.; Hoffman, A.; Lee, S.; Gounder, R.; Hibbitts, D.; Broadbelt, L. J. Quantifying Effects of Active Site Proximity on Rates of Methanol Dehydration to Dimethyl Ether over Chabazite Zeolites through Microkinetic Modeling. ACS Mater. Au 2022, 2 (2), 163–175. DOI: 10.1021/acsmaterialsau.1c00057.
Hoffman, A. J.; Asokan, C.; Gadinas, N.; Kravchenko, P.; Getsoian, A. “Bean”; Christopher, P.; Hibbitts, D. Theoretical and Experimental Characterization of Adsorbed CO and NO on γ-Al2O3-Supported Rh Nanoparticles. J. Phys. Chem. C 2021, 125 (36), 19733–19755. DOI: 10.1021/acs.jpcc.1c05160.
Kilburn, L.; DeLuca, M.; Hoffman, A. J.; Patel, S.; Hibbitts, D. Comparing Alkene-Mediated and Formaldehyde-Mediated Diene Formation Routes in Methanol-to-Olefins Catalysis in MFI and CHA. J. Catal. 2021, 400, 124–139. DOI: 10.1016/j.jcat.2021.05.010.
Nimlos, C. T.; Hoffman, A. J.; Hur, Y. G.; Lee, B. J.; Di Iorio, J. R.; Hibbitts, D. D.; Gounder, R. Experimental and Theoretical Assessments of Aluminum Proximity in MFI Zeolites and Its Alteration by Organic and Inorganic Structure-Directing Agents. Chem. Mater. 2020, 32 (21), 9277–9298. DOI: 10.1021/acs.chemmater.0c03154.
Hoffman, A. J.; Bates, J. S.; Di Iorio, J. R.; Nystrom, S. V.; Nimlos, C. T.; Gounder, R.; Hibbitts, D. Rigid Arrangements of Ionic Charge in Zeolite Frameworks Conferred by Specific Aluminum Distributions Preferentially Stabilize Alkanol Dehydration Transition States. Angew. Chem. Int. Ed 2020, 59 (42), 18686–18694. DOI: 10.1002/anie.202007790.
Allen, M. C.; Hoffman, A. J.; Liu, T.; Webber, M. S.; Hibbitts, D.; Schwartz, T. J. Highly Selective Cross-Etherification of 5-Hydroxymethylfurfural with Ethanol. ACS Catal. 2020, 10 (12), 6771–6785. DOI: 10.1021/acscatal.0c01328.
Di Iorio, J. R.; Hoffman, A. J.; Nimlos, C. T.; Nystrom, S.; Hibbitts, D.; Gounder, R. Mechanistic Origins of the High-Pressure Inhibition of Methanol Dehydration Rates in Small-Pore Acidic Zeolites. J. Catal. 2019, 380, 161–177. DOI: 10.1016/j.jcat.2019.10.012.
DeLuca, M.; Kravchenko, P.; Hoffman, A.; Hibbitts, D. Mechanism and Kinetics of Methylating C6 –C12 Methylbenzenes with Methanol and Dimethyl Ether in H-MFI Zeolites. ACS Catal. 2019, 9 (7), 6444–6460. DOI: 10.1021/acscatal.9b00650.
Hoffman, A.; DeLuca, M.; Hibbitts, D. Restructuring of MFI Framework Zeolite Models and Their Associated Artifacts in Density Functional Theory Calculations. J. Phys. Chem. C 2019, 123 (11), 6572–6585. DOI: 10.1021/acs.jpcc.8b12230.
Nystrom, S.; Hoffman, A.; Hibbitts, D. Tuning Brønsted Acid Strength by Altering Site Proximity in CHA Framework Zeolites. ACS Catal. 2018, 8 (9), 7842–7860. DOI: 10.1021/acscatal.8b02049.