AI at UChicago Pritzker Molecular Engineering

Leading research at the intersection of AI and engineering

PME researchers are integrating AI technology with their domain knowledge in immunoengineering, materials systems, and quantum engineering to improve and accelerate our capacity to address important societal problems.

Adoption of AI in molecular and quantum engineering could offer advances in areas such as cancer treatment, drug delivery, renewable energy, and cyber security. PME researchers are already using large-scale machine learning to tackle some of humanity’s greatest challenges, including creating more effective vaccines and cancer immunotherapies, building artificial proteins, and locating new companion materials for biocompatible electronics.

AI at PME is part of the broader UChicago efforts in AI + Science.

PME research in AI is centered around three broad goals

AI-guided accelerated materials and molecular discovery

AI-guided design-build-test-learn loops and/or autonomous discovery (“self-driving labs”)

PME researchers are augmenting traditional theoretical, computational, and experimental modes of inquiry with AI to massively accelerate molecular modeling and simulation, design new molecules, proteins, drugs, and quantum materials with higher efficiency and accuracy, and develop self-driving labs combining AI and automated robotics.

(PME faculty currently engaged in this area include Junhong Chen, Laura Gagliardi, Margaret Gardel, Liang Jiang, Andrew Ferguson, Y. Shirley Meng, Samantha Riesenfeld, Sihong Wang)

New AI-enabled foundational algorithms and methods

AI for molecular materials and systems understanding, discovery, and design

Researchers in PME are using AI to develop new foundational methods and tools to massively accelerate molecular and materials simulations, develop new models of materials with quantum-level accuracy, establish new techniques for error correction in quantum communication, and build new models for data-driven molecular and protein design.

(PME faculty currently engaged in this area include Junhong Chen, Laura Gagliardi, Giulia Galli, Margaret Gardel, Andrew Ferguson, Nicolas Chevrier, Samantha Riesenfeld)

Development of AI-enabled algorithms and computing hardware

PME researchers are developing new AI and ML algorithms (including eXpalinable AI and physics-aware AI) to extract patterns and correlations in high-dimensional complex biological data sets, design new molecules, proteins, and reticular materials for carbon capture and catalytic applications, and enable new quantum technologies. They are also working on the development of novel electronics (e.g., neuromorphic computing) that can serve as the hardware for implementing AI and ML with lower power consumption and lower carbon emissions.

(PME faculty currently engaged in this area include Chibueze Amanchukwu, Andrew Ferguson, Rama Ranganathan, Sihong Wang)

Collaborations and Opportunities in AI

Pritzker Molecular Engineering researchers collaborate with colleagues at the University of Chicago, at Argonne National Laboratory, and at more than twenty other research institutions. PME also provides unique opportunities to early-career scientists and engineers who wish to advance AI methods and applications in the domains of immunoengineering, materials systems, and quantum engineering.

Quick Links

AI Centers + Initiatives at UChicago

Generative AI in Science and Research – Andrew Ferguson

PME faculty members with interests in AI

Chibueze Amanchukwu

Neubauer Family Assistant Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Energy, Electrochemistry, Batteries, Polymers, Electrolytes
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Nicolas Chevrier

Associate Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Immunology, Systems Biology
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Junhong Chen

Crown Family Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering and Lead Water Strategist at Argonne National Laboratory

Research areas: Hybrid Nanomaterials, 2D Nanomaterials, Chemical and Biological Sensors, Energy Devices
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Andrew Ferguson

Professor of Molecular Engineering, Vice Dean for Education and Outreach, and Director of Graduate Studies for the PhD in Molecular Engineering at the Pritzker School of Molecular Engineering

Research areas: Molecular Simulation, Statistical Thermodynamics, Machine Learning, Inverse Materials Design, Enhanced Sampling, Protein Folding, Self-Assembly
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Laura Gagliardi

Richard and Kathy Leventhal Professor in the Department of Chemistry, the Pritzker School of Molecular Engineering, and the James Franck Institute. Director of the Chicago Center for Theoretical Chemistry

Research areas: Quantum chemical methods development, Catalysis, Spectroscopy, Photochemistry, Gas separation, Actinides, Quantum Materials
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Giulia Galli

Liew Family Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Theoretical and Computational Modeling of Materials for Renewable Energy Sources and Quantum Information Technologies
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Margaret L. Gardel

Horace B. Horton Professor of Physics and Molecular Engineering; Pritzker School of Molecular Engineering, James Franck Institute and Institute of Biophysical Dynamics

Research areas: Cell and Tissue Mechanics, Polymer Physics, Cell Adhesion and Migration
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Liang Jiang

Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Quantum Communication, Quantum Computing, Quantum Sensing, Quantum Simulation, Quantum Control, Quantum Error Correction
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Y. Shirley Meng

Liew Family Professor in Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Batteries, Energy
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Rama Ranganathan

Joseph Regenstein Professor in the Department of Biochemistry and Molecular Biology, Pritzker School of Molecular Engineering, and the College

Research areas: Bioengineering, Protein Folding
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Samantha Riesenfeld

Assistant Professor of Molecular Engineering and Medicine in the UChicago Pritzker School of Molecular Engineering

Research areas: Computational Biology, Genomics, Systems Immunology
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Sihong Wang

Assistant Professor of Molecular Engineering in the UChicago Pritzker School of Molecular Engineering

Research areas: Soft Electronic Materials and Devices, Bio-electronics, Organic Electronics, Functional Polymers, Energy Harvesting, Nanotechnology
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