Publication Type
Conference Paper
Book Title
AI for Accelerated Materials Design - NeurIPS 2023 Workshop
Publication Date
Page Numbers
1 to 7
Publisher Location
United States of America
Conference Name
37th Conference on Neural Information Processing Systems (NeurIPS 2023)
Conference Location
New Orleans, Louisiana, United States of America
Conference Sponsor
Google Research, Microsoft, Mathworks, IBM
Conference Date
-
Abstract
Predicting properties from molecular structures is paramount to design tasks in medicine, materials science, and environmental management. However, design rules derived from the structure-property relationships using correlative data-driven methods fail to elucidate underlying causal mechanisms controlling chemical phenomena. This preliminary work proposes a workflow to actively learn robust cause-effect relations between structural features and molecular property for a broad chemical space utilizing smaller subsets, entailing partial information.
