The Societal and Scientific Importance of Inclusivity, Diversity, and Equity in Machine Learning for Chemistry

Abstract

While the introduction of practical deep learning has driven progress across scientific fields, recent research highlighted that the requirement of deep learning for ever-increasing computational resources and data has potential negative impacts on the scientific community and society as a whole. An ever-growing need for more computational resources may exacerbate the concentration of funding, the exclusiveness of research, and thus the inequality between countries, sectors, and institutions. Here, I introduce recent concerns and considerations of the machine learning research community that could affect chemistry and present potential solutions, including more detailed assessments of model performance, increased adherence to open science and open data practices, an increase in multinational and multi-institutional collaboration, and a focus on thematic and cultural diversity.

Keywords

• Drug discovery
• Machine learning
• Organic chemistry