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AI+Science Initiative at UChicago

Scientific discovery, and innovation have traditionally relied on four distinct elements: theory, observation, simulation, and practice to advance knowledge. However, a new engine of scientific knowledge generation is now emerging, fueled by extraordinarily powerful computers coupled with advanced instruments capable of collecting enormous volumes of high-resolution experimental data. Indeed, the challenge is now to inspect that data and to turn it into information, and subsequently into knowledge — a task humans can no longer perform unaided.

Off-the-shelf machine learning tools cannot fully extract the knowledge contained in these datasets, let alone generate new theories and propose future experiments. Only powerful machines and sophisticated algorithms informed by domain-specific constraints will advance the AI+Science revolution. Modern artificial intelligence and machine learning will fundamentally change scientific discovery. We are just beginning to understand the possibilities presented by an era where inference will no longer be limited by human experience. To advance this new era, we have the opportunity to make AI an integral component of the scientific method, guiding the construction of hypotheses, designing sequences of experiments, and analyzing data to develop new hypotheses, while advancing the foundations of AI.

The University of Chicago Data Science Institute’s AI+Science Initiative will lay the foundations for a new field of research, with cross-disciplinary teams of computer scientists, mathematicians, statisticians, engineers, physicists, chemists, biologists, geoscientists, and other domain scientists. AI-enabled scientific inquiry will allow us to discover new fundamental principles; accelerate the pace of scientific discovery in multiple fields, identify gaps in our knowledge, models, and understanding; and vastly expand the range of exploration and experimentation that can be subject to investigation. The impact of these developments on national competitiveness and technological preeminence cannot be overstated and, if properly applied, their relevance can be applied to some of the greatest challenges facing humanity.

The AI+Science initiative builds upon the work of the AI Joint Task Force, formed in 2019 by members of the University of Chicago, Argonne National Laboratory (ANL), Fermi National Accelerator Laboratory (FNAL), and the Toyota Technological Institute at Chicago (TTIC). The goal of this program is to encourage new interactions between the University, TTIC, and the national laboratories, provide unique educational experiences for students, and position the institutions to successfully secure future large-scale federally-sponsored research programs.

The AI+Science Initiative is co-led by Aaron Dinner, Risi Kondor, David Miller, and Rebecca Willett.

Highlighted Projects

Neural Network Algorithms to Decode the Octopus Neural Network

Scientists will use computational techniques to map the neural network of an octopus, the largest invertebrate brain, and better understand the fundamental principles of neuroscience.

Peter Littlewood (UChicago), Nicola Ferrier (Argonne), Bobby Kasthuri (UChicago)


Is Climate Change Changing Clouds?

Using machine learning and computer vision to classify cloud textures and patterns, and how those features have changed over time, in order to improve climate projections.

Rebecca Willett (UChicago), Ian Foster (Argonne, UChicago), Elisabeth Moyer (UChicago), Michael Maire (UChicago)


Automated Experimental Design for Cosmic Discovery

Deploying AI to automate the design, optimization and forecasting of cosmic survey experiments.

Brian Nord (Fermilab), Yuxin Chen (UChicago)


Artificially Intelligent Electrochemistry

Using AI to find new, efficient ways of “recycling” CO2 into valuable products such as ethanol and ethylene, using clean electricity generated from the sun and wind.

Chibueze Amanchukwu (UChicago), Rajeev Assary (Argonne)


Real-Time Adaptive Deep Learning for Discovery Science

Designing new “system-on-a-chip” hardware to help researchers in data-intensive fields monitor data quality and detect promising results without interrupting the flow of data.

David Miller (UChicago), Nhan Tran (Fermilab), Andrew Chien (UChicago)


Learned Emulators of Physics Simulations

Exploring the mathematical limits of learned emulators for climate, astrophysics, and high-energy physics models and quantify key trade offs related to accuracy and speed.

Rebecca Willett (UChicago), Dana Mendelson (UChicago), Prasanna Balaprakash (Argonne), Jiali Wang (Argonne), Rao Kotamarthi (Argonne)


Examining The Mystery of How Living Organisms Develop

A machine learning pipeline that extracts the underlying principles of cell behavior from experimental data, offering new possibilities for the application of bioengineering in clinical diagnosis.

Margaret Gardel (UChicago), Vincenzo Vitelli (UChicago)


Creating Microbiomes That Improve Human and Environmental Health

Using machine learning and statistical modeling to create thousands of synthetic microbiomes that could help safeguard human health and protect the environment.

Seppe Kuehn (UChicago), Arjun Raman (UChicago)


Advancing Molecular Measurement with Machine Learning

Developing new machine learning techniques to improve spectroscopy and discover new molecules present in your body, your microbiome, and the environment.

Eric Jonas (UChicago)


AI-Assisted Molecular Engineering to Detect and Remove Water Contaminants

Using artificial intelligence (AI) to sift through thousands of molecules to identify target PFAS molecules and use these computational screens to guide the design and synthesis of new molecules that can remove them.

Junhong Chen, Andrew Ferguson, Eric Jonas, Stuart Rowan, and Rebecca Willett (UChicago) and Chris Benmore, Seth Darling, and Sang Soo Lee (Argonne)


Rational Protein Engineering using Data-Driven Generative Models

Combining machine learning with high-throughput gene synthesis and rapid assay to learn nature’s rules for protein design and create synthetic proteins with elevated or new properties.

Andrew Ferguson (UChicago), Rama Ranganathan (UChicago)




Rebecca Willett

Faculty Director of AI, Data Science Institute; Professor, Statistics, Computer Science, and the College

Aaron Dinner

Professor of Chemistry; AI+Science Research Initiative Leadership

Risi Kondor

Associate Professor, Department of Computer Science, Department of Statistics, Computational and Applied Mathematics Initiative (CAMI); AI+Science Research Initiative Leadership

David Miller

Associate Professor, Physics; AI+Science Research Initiative Leadership

James Amundson

Head of the Scientific Computing Division, Fermi National Accelerator Laboratory

Sarah Cobey

Associate Professor in the Department of Ecology and Evolution, the Program in Biophysics, and the Committee on Microbiology; AI+Science Research Initiative Advisory Board

Kevin Corlette

Professor, Department of Mathematics; Director of the Institute for Mathematical and Statistical Innovation; AI+Science Research Initiative Advisory Board

Juan de Pablo

Liew Family Professor in Molecular Engineering, Pritzker School for Molecular Engineering; Executive Vice President for Science, Innovation, National Laboratories, and Global Initiatives; Senior Scientist at Argonne National Laboratory; AI+Science Research Initiative Advisory Board

Ian Foster

Arthur Holly Compton Distinguished Service Professor, Department of Computer Science; Distinguished Fellow, MCS Division, Argonne; Senior Scientist, MCS Division, Argonne; AI+Science Research Initiative Advisory Board

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; AI+Science Research Initiative Advisory Board

Margaret Gardel

Professor, Department of Physics, James Franck Institute & Institute for Biophysical Dynamics; Director, Material Research Science and Engineering Center; AI+Science Research Initiative Advisory Board

Maryellen Giger

A.N. Pritzker Professor of Radiology, Committee on Medical Physics, and the College at the University of Chicago; AI+Science Research Initiative Advisory Board

Elisabeth Moyer

Associate Professor, Atmospheric Science; AI+Science Research Initiative Advisory Board

Robert Rosner

William E. Wrather Distinguished Service Professor, Astronomy & Astrophysics and Physics, Enrico Fermi Institute, and Harris School of Public Policy; AI+Science Research Initiative Advisory Board

Matthew Stephens

Ralph W. Gerard Professor, Departments of Statistics, Human Genetics, and the College; AI+Science Research Initiative Advisory Board