☕ CAFE Workshop 2025

Accelerating Chemical Formulations Design with Artificial Intelligence

📍 Cornell Tech, Roosevelt Island, NYC • September 10-11, 2025

Workshop at AutoML 2025, Hosted by the Center for Accelerated Formulations Engineering (CAFE)

About the Workshop

Chemical formulations are everywhere: pharmaceuticals, sunscreen, paint, food, and batteries all rely on complex mixtures of chemicals to achieve performance criteria. But designing chemical formulations is time-consuming and costly. AI and ML is poised to revolutionize this process by enabling rapid exploration and design. The CAFE Workshop brings together leading researchers from academia and industry to discuss the latest advances.

This workshop is part of AutoML 2025. Organized by the Center for Accelerated Formulations Engineering, this workshop builds on a successful series held online and in Evanston, IL in 2020, 2021, and 2022, featuring participants from leading academic institutions and industry organizations.

Registration

For those not registered for AutoML, register at the link below by September 3. Registration is free thanks to support from the National Science Foundation.

Attendees registered for AutoML are automatically registered for the CAFE workshop. You are still welcome to fill out the CAFE workshop registration as it helps us stay in contact and know who is interested in AI for formulations design.

Register Now (Free)

Program: Wed Sep 10

The workshop begins with the main AutoML conference dinner on Wed Sep 10. CAFE workshop registrants are welcome to attend this dinner, regardless of whether they are registered for the main AutoML conference.

The dinner will be held on a boat cruise, leaving from Pier 36 in Manhattan. The boat will leave at 7pm and return at 11pm.

CAFE workshop registrants not attending the main AutoML conference will not have up their badge yet. They can pick it up at the boat. Please arrive at 6:40pm, 20 minutes before the scheduled departure, to make sure you can find the boat, pick up your badge, and board on time.

Program: Thu Sep 11

On Thu Sep 11 there will be a full day of talks, discussion, and a poster session from 9am to 5:30pm on Thu Sep 11 at the Verizon Executive Education Center at Cornell Tech. Coffee breaks and lunch will be provided.

The day will be followed by a dinner open to CAFE workshop registrants at Bohemian Spirit on the Upper East Side.

Badges can be picked up starting at 8:30am at the Verizon Executive Education Center.

Registration (8:30-9:00)
Session 1
(9:00-10:30)
Workshop Welcome Peter Frazier (Cornell University) 9:00
Sustainable concrete via Bayesian optimization Sebastian Ament (Meta) 9:15
Generative active learning of polymer additives for tuning solution rheology Michael Webb (Princeton University) 9:40
Accelerating innovation: The journey toward high-throughput methods & models for tailored water-soluble polymers Matthew Tamasi, Matt Barker (Plexymer, Procter & Gamble) 10:05
Coffee Break (10:30-11:00)
Session 2
(11:00-12:30)
Multi-objective AI-guided brush-like polymer–peptide design enables tunable peptide-based drug formulation optimization Saeed Najafi (Grove Biopharma) 11:00
Towards an AI blueprint for designing effective drug cocktails Olivier Elemento (Weill Cornell Medicine) 11:25
Combining LLMs and first-principles knowledge for pharmaceutical applications Venkat Venkatasubramanian (Columbia University) 11:50
Discussion CAFE organizers 12:15
Lunch (12:30-14:00)
Session 3
(14:00-15:30)
Extracting knowledge priors from scientific texts for de novo molecular design Jake Gardner (University of Pennsylvania) 14:00
Advancing formulation design with combined physics-based and machine learning approaches Anand Chandrasekaran (Schrödinger) 14:25
Property-guided generative AI for molecules and materials Stefano Martiniani (New York University) 14:50
Discussion CAFE organizers 15:15
Coffee Break (15:30-16:00)
Session 4
(16:00-17:30)
Poster Highlights 16:00
Poster Session 16:30
Workshop Closing Peter Frazier (Cornell) 17:25
Break, Travel on Your Own to Dinner (17:30-19:00)
Dinner (19:00-21:00)
View Talk Abstracts

Posters

View All Poster Abstracts

Venue and Travel

The workshop will be held in the Verizon Executive Education Center at Cornell Tech on Roosevelt Island in New York City. Roosevelt Island is in the East River between Manhattan and Queens.

  • Public Transit: To reach Cornell Tech from Manhattan, take the F train in the NYC subway system to the Roosevelt Island stop or take the tram from 59th street and 2nd Avenue. Then walk about 10 minutes south to the Verizon Executive Education Center.
  • Car: You can also drive by car or take a ride-sharing vehicle from Queens via the Roosevelt Island Bridge. There is no direct access to Roosevelt Island by car from Manhattan.
  • Parking: Parking is available at the Cornell Tech campus for a fee. The parking garage is a 25 min walk from the workshop venue. The Red Bus is free and travels between the parking garage and the workshop venue.
See Cornell Tech's Visit Us page for more detail.

The AutoML conference has negotiated a special rate at the Graduate hotel, which is right next to the workshop venue.

Hotel Room Block

Contact & Organizers

For questions about the workshop, please email cafeworkshop2025@gmail.com.

The organizers are:

Nicholas Abbott - Cornell University Christopher Alabi - Cornell University Adam Braunschweig - CUNY Peter Frazier - Cornell University Nathan Gianneschi - Northwestern University Arthi Jayaraman - University of Delaware