Alán Aspuru-Guzik
Professor
Develops machine learning for molecular and materials discovery and autonomous self-driving laboratories.
Alán Aspuru-Guzik's lab at Toronto works on proteins, drugs & materials, embodied & active vision and autonomous vehicles & drones. 43 papers since 2023, 7 at top venues, mostly NeurIPS and Autonomous Robots. 64 alumni. Applications close .
At a glance
- papers, 2023–2026
- 11/ year
- at T1 venues
- 16%
- PhD students
- 0
- MS students
- 0
- alumni listed
- 64
Papers by yearfrom the lab homepage, 2023–2026
- 3 papers2026 · T1 1 · collecting
- 14 papers2025 · T1 2
- 14 papers2024 · T1 3
- 12 papers2023 · T1 1
T1 venuesOtherVenues: NeurIPS, Autonomous Robots, ICLR, ICML, ICRA
Research focuspaper titles that use each topic's words
- Proteins, drugs & materials13 papers
- Autonomous vehicles & drones3 papers
- Embodied & active vision2 papers
- laboratories2 papers
- materials discovery0 papers
Paper list
From the lab homepage.
20263 papers
- Advanced Functional MaterialsActive Learning‐Accelerated Discovery of Fibrous Hydrogels with Tissue‐Mimetic Viscoelasticity (opens in a new tab)
- NeurIPS (T1)Colour me shocked: Exact Molecular Hessians from local MLIPs in O(N) time using sparse differentiation! (opens in a new tab)
- Expert OpinionQuantum algorithms for ligand design in drug discovery (opens in a new tab)
202514 papers
- Nature Machine Intelligence (T1)Boosting the predictive power of protein representations with a corpus of text annotations (opens in a new tab)
- Journal of the American Chemical SocietyBulky Phosphine Ligands Promote Palladium-Catalyzed Protodeboronation (opens in a new tab)
- AI4MAT-ICLR- SpotlightDEQuify your force field: More efficient simulations using deep equilibrium models (opens in a new tab)
- Nature Reviews ChemistryDeveloping machine learning for heterogeneous catalysis with experimental and computational data (opens in a new tab)
- MatterEl Agente: An Autonomous Agent for Quantum Chemistry (opens in a new tab)
- ICML (T1)Feynman-Kac Correctors in Diffusion: Annealing, Guidance, and Product of Experts (opens in a new tab)
- NexusMaterial intelligence by the convergence of artificial intelligence and robotic platforms (opens in a new tab)
- MatterMERMaid: Universal multimodal mining of chemical reactions from PDFs using vision-language models (opens in a new tab)
- MatterORGANA: A Robotic Assistant for Automated Chemistry Experimentation and Characterization (opens in a new tab)
- ACS InFocusQuantum Computing for Quantum Chemistry (opens in a new tab)
- Nature BiotechnologyQuantum-computing-enhanced algorithm unveils potential KRAS inhibitors (opens in a new tab)
- Current Opinion in Chemical EngineeringThe elephant in the lab: Synthesizability in generative small-molecule design (opens in a new tab)
202414 papers
- DeviceAn affordable platform for automated synthesis and electrochemical characterization (opens in a new tab)
- Digital DiscoveryApplication of Established Computational Techniques to Identify Potential SARS-CoV-2 Nsp14-MTase Inhibitors in Low Data Regimes (opens in a new tab)
- Chemical ScienceArtificial design of organic emitters via a genetic algorithm enhanced by a deep neural network (opens in a new tab)
- Journal of the American Chemical SocietyArtificial Intelligence for Retrosynthetic Planning Needs Both Data and Expert Knowledge (opens in a new tab)
- MatterChallenges and opportunities for AI in synthetic solid-state inorganic chemistry (opens in a new tab)
- Science (T1)Delocalized, Asynchronous, Closed-Loop Discovery of Organic Laser Emitters (opens in a new tab)
- Journal of Chemical PhysicsDetermining 3D structure from molecular formula and isotopologue rotational spectra in natural abundance with reflection-equivariant diffusion (opens in a new tab)
- Quantum Sci. Technol. 9 035010Efficient quantum algorithm for all quantum wavelet transforms (opens in a new tab)
- PRX Quantum 5, 020330High-Order Randomized Compiler for Hamiltonian Simulation (opens in a new tab)
- NeurIPS (T1)Quantum Deep Equilibrium Models (opens in a new tab)
- MatterRational design of organic molecules with inverted gaps between the first excited singlet and triplet (opens in a new tab)
- RSC Digital DiscoveryReview of Low-cost Self-driving Laboratories in Chemistry and Materials Science: The "Frugal Twin" Concept (opens in a new tab)
202312 papers
- Journal of Chemical Information and ModelingAugmenting Polymer Datasets via Iterative Rearrangement (opens in a new tab)
- Quantum Science and TechnologyBoosting quantum amplitude exponentially in variational quantum algorithms (opens in a new tab)
- MatterBringing down the heat in methanol synthesis (opens in a new tab)
- Energy & Environmental ScienceCarbon photochemistry: towards a solar reverse Boudouard refinery (opens in a new tab)
- MatterDesigning materials acceleration platforms for heterogeneous CO2 photo(thermal)catalysis (opens in a new tab)
- Digital DiscoveryDigital pipette: open hardware for liquid transfer in self-driving laboratories (opens in a new tab)
- Nature Computational ScienceFast evaluation of the adsorption energy of organic molecules on metals via graph neural networks (opens in a new tab)
- Digital DiscoveryGroup SELFIES: A Robust Fragment-Based Molecular String Representation (opens in a new tab)
- Autonomous RobotsLarge language models for chemistry robotics (opens in a new tab)
- ICRA (T1)MVTrans: Multi-View Perception of Transparent Objects (opens in a new tab)
- J. Chem. Theory Comput.Partitioning Quantum Chemistry Simulations with Clifford Circuits (opens in a new tab)
- Digital DiscoveryTowards equilibrium molecular conformation generation with GFlowNets (opens in a new tab)
Where alumni went64 listed
Apply to TorontoFall 2027
Computer Science MSc/PhD
- Round
- Single round (Dec 1)
- Opens
- —
- GRE
- optional
- English
- TOEFL/IELTS if applicable
- Fee
- CAD 135
Confirmed on the program page.
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