I first saw the term "chemputer" when reading about the work of Neil Ostlund (who you may know as one of the authors of the famous book "Modern Quantum Chemistry"). Based on the description here, my understanding is that a chemputer is a computer specifically designed to do computational chemistry calculations (and for clarity, I will say that I wouldn't consider any quantum computer a chemputer since none of them have enough qubits to do any useful chemistry calculation).

Last week the term "chemputer" arose again, along with the word ChemPU (analogous to CPU, GPU, and GPU) in the context of a paper published in Science a week ago, and discussed here. This time the "chemputer" is described as a "robotic chemist that can produce chemicals from XDL programs". The group that published the Science paper has been using the word chemputer in this context since some years ago.

There is also the phrase "chemical computer" whcih is described in the preceding link as a computer where computations are performed by naturally occurring chemical reactions.

I am curious to know if the word has been used in any way other than the above three ways. One may also pick one of the above three meanings of chemputer, and describe it in more detail in the format. I am also curious to know if there's examples other than Neil Ostlund's one, of computers specifically made to do computational chemistry calculations (the first type of chemputer), but that seems different enough from my first question that it may better be asked separately.


I am curious to know if the word has been used in any way other than the above three ways.

Mark. J. Winter at University of Sheffield has used the word differently — not as a term meaning something specific, but as a name for the so-called Sheffield ChemPuter:

Welcome to the University of Sheffield's ChemPuter, a set of simple interactive calculators for chemistry on the World-Wide Web.

This usage of the word clearly doesn't define "a chemputer", at least not in the sense expected in the question. Nevertheless, a Google Scholar search reveals that the set of codes has been cited or used a nontrivial number of times, so it seemed worthwhile to document it in an answer here.

Screenshot from the Sheffield ChemPuter page


The term chemputer also refers to a universal chemical synthesis robot - this is because the robot uses a high level abstraction of chemical synthesis. From this approach we developed a programming language for chemistry that can be run on the chemputer robot. Since in principle ANY chemical can be made in our robot, and the langauge is universal, we coined the term chemputer. The system is being developed and expanded so that all chemistry can be expressed in the chemical programming language. This has defined a new standard for chemical synthesis see chemputer.org


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