Harnessing Artificial Intelligence for Scientific Discovery: Challenges and Opportunities in Chemistry

Speaker:  Nitesh Chawla – Notre Dame, IN, United States
Topic(s):  Artificial Intelligence, Machine Learning, Computer Vision, Natural language processing

Abstract

Artificial Intelligence (AI) is rapidly advancing scientific research across fields, with graph neural networks (GNNs) and large language models (LLMs), particularly those trained on multimodal data, showing promise in diverse applications. However, significant challenges remain to fully unlock their potential in scientific discovery, including a lack of domain-specific knowledge depth, computational complexity, and data. This presentation will explore these challenges and illustrate AI’s future impact on research through the lens of synthetic chemistry. I will focus on several use cases, including yield prediction using GNNs, LLMs, and reaction discovery and explanation. 

About this Lecture

Number of Slides:  45
Duration:  60 minutes
Languages Available:  English
Last Updated: 

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