Considering the Ethics of Large Machine Learning Models in the Chemical Sciences

07 March 2025, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Foundation models, including large language models, vision-language models, and similar large-scale machine learning tools, are quickly becoming ubiquitous in society and in the professional world. Chemical practitioners are not immune to the appeal of foundation models, nor are they immune to the many risks and harms that these models introduce. In this work, I present the first analysis of foundation models using the lens of scientific ethics and chemical professional ethics. I find that common general-purpose foundation models are essentially incompatible with the moral practice of chemistry, though there are fewer ethical problems with chemistry-specific foundation models. My discussion, which includes environmental harm, epistemological risk, labor ethics, and more, concludes with an examination of how the harm associated with foundation models can be minimized and further poses a set of serious lingering questions for chemical practitioners and scientific ethicists.

Keywords

ethics
ideals
foundation model
large language model
LLM
universal potential
MLIP
machine learning
ML
VLM
vision-language model
diffusion model
transformer
natural-language processing
bias
prejudice
labor
education
automation
self-driving lab
generative
classification
regression
environment
energy
water
professionalism
text mining
epistemology

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Comment number 1, Yutan Getzler: Mar 09, 2025, 19:25

I really enjoyed reading this. I think it may be worth drawing out a little more fully the many potential meanings of the term "sustainability". In particular, it has been my experience that in many instances, sustainability is meant to indicate financial viability. In your paper, the only reading I see is an environmental reading, which sometimes considers economics and sometimes very explicitly does not.