AI for 

Accelerated Materials Design

NeurIPS '23 Workshop

About the Workshop

The AI for Accelerated Materials Discovery (AI4Mat) Workshop 2023 provides an inclusive and collaborative platform where AI researchers and material scientists converge to tackle the cutting-edge challenges in AI-driven materials discovery and development. Our goal is to foster a vibrant exchange of ideas, breaking down barriers between disciplines and encouraging insightful discussions among experts from diverse disciplines and curious newcomers to the field. The workshop embraces a broad definition of materials design encompassing matter in various forms, such as crystalline and amorphous solid-state materials, glasses, molecules, nanomaterials, and devices. By taking a comprehensive look at automated materials discovery spanning AI-guided design, synthesis and automated material characterization, we hope to create an opportunity for deep, thoughtful discussion among researchers working on these interdisciplinary topics, and highlight ongoing challenges in the field. 

Covering materials such as :

AI-infused automation of materials design for real-world applications has the potential to significantly impact complex societal challenges of the 21st century, including climate change, healthcare, drug development, sustainable agriculture, infrastructure, and universal access to computational resources, to name a few. The immense complexity and impact of new materials discovery across a wide range of technologies motivates the need to study the opportunity for the application of advanced AI techniques along the entire cycle of materials discovery and development. Driven by breakthroughs in advanced AI algorithms, including generative AI methods based on large language models, recent years have seen an exponential uptick in the number of scientific papers published on the broad themes of ‘Materials Informatics’ and ‘AI in Materials Discovery’ as shown below:

AI-enabled materials discovery is being increasingly driven by a global and interdisciplinary research community whose joint contributions are bringing materials innovation closer to real-world impact. Inspired by these trends, we aim to focus the workshop on two major themes this year:

Workshop Organizers

Santiago Miret

Intel Labs

Marta Skreta

University of Toronto

Benjamin Sanchez-Lengeling

Google Deepmind

Jennifer N. Wei

OpenFold - OMSF

Vineeth Venugopal


N M Anoop Krishnan

IIT Delhi

Workshop Advisors

Alán Aspuru-Guzik

University of Toronto

Contributing Organizations