CoReACTER

There is also a need to revisit chemical ethics and our codes of conduct to adapt to changing technology (we note that most codes are heavily experiment-focused and ignore #CompChem). There are a lot of open questions, but we hope this opens the door to a much-needed discussion! (10/10)

So, foundation models are ethically fraught, in many cases downright unethical. What are chemists to do? We argue that the first step is to identify where these models are truly necessary, and a) eliminate all unnecessary applications; and b) actively seek alternatives for necessary uses. (9/10)

Finally, we examined chemical foundation models, such as protein models (think AlphaFold/RoseTTAFold) and "universal" ML interatomic potentials. These models suffer from few of the ethical problems of general-purpose models like LLMs, but their environmental cost is still a cause for concern. (8/10)

as @gabegomes.bsky.social recent work has shown, and raises novel ethical risks. The use of foundation models in chemical education is also revealed to be deeply problematic with (in many cases) little clear benefit for students or instructors. (7/10)

We then look at chemistry-specific applications of general-purpose foundation models in four areas: text generation, classification & regression, laboratory automation, and education. Laboratory automation introduces foundation models as dual-use technologies, (6/10)

In terms of chemical professional ethics, the case is less clear. There are some obvious violations (e.g., plagiarism, bias, and environmental harm), but also some ethical requirements that are unaffected or even possibly supported by the judicious use of "AI" tools. (5/10)

With this foundation, we first analyzed generic, off-the-shelf applications of foundation models like LLMs. We find that they violate pretty much all of science's ideals, with objectivity, honesty, and stewardship being the most problematic and accountability being the least. (4/10)

GitHub - CoReACTER/chem-ethics-synthesis: Coding analysis of various codes of professional ethics for the manuscript "Considering the Ethics of Large Machine Learning Models in the Chemical Sciences" Coding analysis of various codes of professional ethics for the manuscript "Considering the Ethics of Large Machine Learning Models in the Chemical Sciences" - CoReACTER/chem-ethics-synth...

So, we performed a qualitative study of 5 professional codes of ethics and identified chemistry's stakeholders (with the public, future generations, and the environment being most key) and 13 ethical requirements for chemical professionals. This forms a basis for our analysis. (3/10)

Fostering Integrity in Research Read online, download a free PDF, or order a copy in print or as an eBook.

First, what ARE the ethics of chemical practitioners? We can look to scientific ideals like those from the US National Academies (objectivity, honesty, openness, accountability, fairness, stewardship), but a) these ideals are only aspirational; and b) they aren't specific to chemistry. (2/10)

The first CoReACTER manuscript, "Considering the Ethics of Large Machine Learning Models in the Chemical Sciences" by @ewcspottesmith.bsky.social, is out in Machine Learning: Science and Technology! (1/n) #MLEthics #CompChem #AI

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

A new version of our preprint on the scientific and chemical ethics of "AI" foundation models is now out! This version has a much tighter focus on chemistry and clearer links to specific scientific ideals and chemical ethical norms. #AIethics #CompChem #ChemEthics #GenAI #MLethics

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

Our first preprint is out today! In "Considering the Ethics of Large Machine Learning Models in the Chemical Sciences", @ewcspottesmith.bsky.social addresses a long-neglected question: is "AI" (i.e., foundation models) compatible with chemical ethics? #AIethics #CompChem #ChemEthics #GenAI #MLethics

Hello! We're the Community of Researchers Assessing Chemical Transformations and Exploring Reactivity (CoReACTER). We're a group in the @carnegiemellon.bsky.social Chemical Engineering department, officially starting Fall 2025! We'll mainly post about our work in #CompChem #EChem #Sustainability