Overview
Artificial Intelligence (AI) is transforming chemical sciences, enabling breakthroughs in molecular discovery, synthesis planning, and predictive modeling. This two-session symposium, “AI for Chemistry: From Algorithms to Applications,” explores both the development of AI tools and their real-world applications. Session 1 highlights cutting-edge AI platforms, including an introduction to the MMLI AlphaSynthesis platform, and features invited talks from academia and industry, and a panel on challenges in AI development for chemistry. There will be a mini session featuring MMLI and other NSF AI Institutes to discuss their research, education and workforce development efforts. Session 2 focuses on applications of AI in areas such as drug discovery, catalysis, and materials design, complemented by a panel discussion on strategies for building better AI for chemical research. This session will also feature a special panel to discuss the ethics and security of AI-chemistry research. By fostering dialogue among researchers, practitioners, and technology developers, this symposium aligns with ACS’s mission to advance scientific knowledge, empower a global community, and champion scientific integrity, while promoting interdisciplinary innovation in the chemical enterprise.
Agenda
Location:
ACS Spring 2026
Georgia World Congress Center
285 Andrew Young International Blvd NW, Atlanta, GA 30313
All time listed on the agenda are in Eastern Time. Agenda is subject to minor changes.
Session 1: AI Tools in Chemistry
| 8.00 am | Welcome and Overview of NSF Molecule Maker Lab Institute (MMLI) Speaker: Prof. Huimin Zhao, Director of NSF-MMLI, U. of Illinois |
| 8.10 am | Session 1 Introduction “AI Tools Development in Chemistry” Session Chair: Prof. Heng Ji, MMLI Thrust 1 Lead, U. of Illinois |
| 8.30 am | Keynote “Automating Scientific Discovery” Speaker: Dr. Andrew White, FutureHouse |
| 9.05 am | “An Expansive Suite of AI for Chemistry Tooling” Speaker: Dr. Logan Ward, NVIDIA |
| 9.25 am | “AI-enabled Enzyme Engineering with Reprogrammed Protein Language Models” Speaker: Dr. Yunan Luo, Georgia Institute of Technology |
| 9.45 am | Break |
| 9.55 am | “What has Machine Learning Taught Me about Transition Metal Chemistry?” Speaker: Prof. Heather Kulik, MIT |
| 10.15 am | Panel 1: Challenges in Developing AI tools in Chemistry Moderator: Prof Heng Ji Panelists: Dr. Andrew White, Dr. Logan Ward, Dr. Yunan Luo, Prof. Heather Kulik |
| 11.00 am | AI Institutes’ Research, Education and Workforce Development Efforts “Introduction to NSF-MMLI AI Tools and Research” Speakers: Dr. Matt Berry, Dr. Cindy Chan, Saif Williams |
| 11.20 am | Special Panel: NSF AI Institutes’ Research, Education and Workforce Development Moderator: Dr. Cindy Chan Panelists: Prof. Huimin Zhao (NSF-MMLI, UIUC), Prof. Eun-Ah Kim (AI-MI, Cornell), Prof. Stella Offner (CosmicAI, UT Austin) |
| 12.00 pm | End of Session 1 |
Session 2: Applications of AI in Chemistry
| 2.00 pm | Session 2 Introduction “Applications of AI in Chemistry” Session Chair: Prof. Scott Denmark, MMLI Thrust 2 Lead, U. of Illinois |
| 2.20 pm | Keynote “Blocc Chemistry: Imagine a World Where Anyone can Make Molecules” Speaker: Prof. Martin Burke, U. of Illinois |
| 2.55 pm | “AI and Physics-Based Modeling for Complex Materials and Formulations” Speaker: Dr. Atif Afzal, Schrodinger |
| 3.15 pm | “Agentic AI for Therapeutic Discovery: From Bottlenecks to Breakthroughs” Speaker: Dr. Pushkar Ghanekar, Eli Lilly |
| 3.35 pm | “Innovative Approaches in Data-Driven Chemistry” Speaker: Dr. Andrew Zahrt, U. Penn |
| 3.55 pm | “Molecules and Polymer Discovery at P&G: From Molecular Graphs to Language Models” Speaker: Dr. Ajay Muralidharan, P&G |
| 4.15 pm | “AI-Guided Closed-Loop Discovery of Functional Molecules” Speaker: Prof. Ying Diao, U. of Illinois |
| 4.35 pm | Break |
| 4.45 pm | Panel 2: How to Develop Better AI tools for Chemistry Research Moderator: Prof. Scott Denmark Panelists: Dr. Atif Afzal, Dr. Pushkar Ghanekar, Dr. Andrew Zahrt, Dr. Ajay Muralidharan, Prof. Ying Diao |
| 5.25 pm | Special Panel: Ethics and Security in AI-Chemistry Research Moderator: Ms. Rachel Switzky, Siebel Center for Design, U. Illinois Panelists: Prof. Martin Burke (U. Illinois), Dr. Justin Smith (NVIDIA), Dr. Andrew White (FutureHouse)**, Dr. Mukund Chorgade (ThinkQ Pharma) **to be confirmed |
| 5.55 pm | Closing Remarks by Prof. Huimin Zhao, NSF-MMLI Director |
| 6.00 pm | End of Session 2 |