Materials Discovery
It can take over 10 years to come up with new materials. At IBM Research, we’re looking to accelerate the discovery process using new AI methods, robotics, the hybrid cloud, and quantum computers. Our goal is to unlock new properties and materials to address global challenges in years not decades.
Our work
Meet IBM’s new family of AI models for materials discovery
NewsKim MartineauA new tool for accelerating the discovery of new materials
ResearchPeter HessResolving the odd-number cyclo[13]carbon
Technical noteLeo Gross and Florian AlbrechtResolving the first anti-aromatic carbon allotrope
Technical noteLeo GrossAn AI foundation model that learns the grammar of molecules
NewsPayel Das, Youssef Mroueh, Inkit Padhi, Vijil Chenthamarakshan, Jerret Ross, and Brian BelgodereAccelerating discovery for societal and economic impact
ExplainerJed Pitera, Mathias Steiner, Daniel P. Sanders, Young-Hye Na, Maxwell Giammona, Kristin Schmidt, and Tim Erdmann- See more of our work on Materials Discovery
Projects
We're developing technological solutions to assist subject matter experts with their scientific workflows by enabling the Human-AI co-creation process.
Publications
MDLab: AI frameworks for Carbon Capture and Battery Materials
- Bruce Elmegreen
- Hendrik Hamann
- et al.
- 2025
- Frontiers in Environmental Science
SMI-TED: A large-scale foundation model for materials and chemistry
- 2025
- ICLR 2025
Designing an Agentic AI Assistant for Chemical Discovery
- Siya Kunde
- Stephanie Houde
- et al.
- 2025
- IUI 2025
Heterogeneous Multitask Learning Across the Chemical Space
- Thiago Reschutzegger
- Yann Amado
- et al.
- 2025
- ACS Spring 2025
Open-source large-scale foundation model for chemistry
- 2025
- ACS Spring 2025
Uncertainty Analysis of Molecular Quantum Properties Prediction Using Chemical Foundation Models
- Siya Kunde
- Emilio Ashton Vital Brazil
- et al.
- 2025
- ACS Spring 2025
Featured work
Project Photoresist
We used our accelerated discovery process to identify and synthesize a novel photoacid generator in less than a year — far quicker than it usually takes.