Alán Aspuru‐Guzik

Canadian Institute for Advanced Research — Canada

Materials Science · Physical Sciences

114h-index69.3kcitations930works10.62yr avg
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Research Topics

Machine Learning in Materials Science(219), Quantum Computing Algorithms and Architecture(165), Quantum Information and Cryptography(141), Spectroscopy and Quantum Chemical Studies(128), Computational Drug Discovery Methods(122)

Publications928 total

Photochemical_post-functionalization_of_polystyrene
ioChem-BD Computational Chemistry Datasets·2025Open Access
Cracking chemistry with quantum simulations
Science·2025
Artificial intelligence for quantum computing
Nature Communications·2025· 6 citedOpen Access
Chemically motivated simulation problems are efficiently solvable on a quantum computer
Digital Discovery·2025Open Access
A nickel gallium oxide chlorophyll mimic for green methanol synthesis
Nature Communications·2025· 1 citedOpen Access
SynTwins: a retrosynthesis-guided framework for synthesizable molecular analog generation
Chemical Science·2025Open Access
Author response for "SynTwins: A Retrosynthesis-Guided Framework for Synthesizable Molecular Analog Generation"
2025
Frame‐Shifted Synthesis of Oligoheterocycles as a Platform for Molecular Design
Angewandte Chemie International Edition·2025· 1 citedOpen Access
Bulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation
Journal of the American Chemical Society·2025
Adsorption Hysteresis Under Control: Tuning Host—Guest Interactions via a Genetic Algorithm
2025Open Access
Frame‐Shifted Synthesis of Oligoheterocycles as a Platform for Molecular Design
Angewandte Chemie·2025Open Access
A Robust and Versatile Generative Model for Inverse Design of Polymers
2025
Grammar-driven SMILES standardization with <i>TokenSMILES</i>
Chemical Science·2025· 1 citedOpen Access
Methane photolysis to clean hydrogen and carbon nanotubes
Energy & Environmental Science·2025Open Access
A self-driving lab for discovering tunable and soluble organic lasers
2025
EGMOF: Efficient Generation of Metal-Organic Frameworks Using a Hybrid Diffusion-Transformer Architecture
arXiv (Cornell University)·2025Open Access
Author response for "Chemically Motivated Simulation Problems are Efficiently Solvable by a Quantum Computer"
2025
Author response for "Grammar-Driven SMILES Standardization with TokenSMILES"
2025
Author response for "Methane Photolysis to Clean Hydrogen and Carbon Nanotubes"
2025
Stereochemistry-aware string-based molecular generation
PNAS Nexus·2025· 1 citedOpen Access
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Frequent Co-authors

Benjamín Sánchez-Lengeling(7), Zhenpeng Yao(7), Ivan Kassal(5), Jarrod R. McClean(4), Rafael Gómez‐Bombarelli(4), Masoud Mohseni(4), Daniel P. Tabor(4), Florian Häse(4), Peter J. Love(3), David Duvenaud(3), Dennis Sheberla(3), Jorge Aguilera‐Iparraguirre(3), Timothy Hirzel(3), Ryan P. Adams(3), Süleyman Er(3), Roy G. Gordon(3), Michael J. Aziz(3), Chenglong Zhao(3), Qidi Wang(3), Marnix Wagemaker(3)