<p>Upon outlining their code and programming an initial approach, they could then test their implementation by passing a candidate set of reactant-product pairs, as well as a canonical list of reaction operators; students were able to test their implementations and refine these implementations to improve recall, while also identifying concerns with missed reactions or the limitations of the chemical processing functionality that would be useful to address in downstream, mature software development for the project. This holistic validation and varied student approaches invited a wealth of analyses that ended up accelerating the development of the cheminformatics validation software for the project this semester, to the point where a more advanced infrastructure has been rewritten, fleshed out, and is now in the process of getting thoroughly benchmarked based on inputs from language model outputs. </p>
<p>Upon outlining their code and programming an initial approach, they could then test their implementation by passing a candidate set of reactant-product pairs, as well as a canonical list of reaction operators; students were able to test their implementations and refine these implementations to improve recall, while also identifying concerns with missed reactions or the limitations of the chemical processing functionality that would be useful to address in downstream, mature software development for the project. This holistic validation and varied student approaches invited a wealth of analyses that ended up accelerating the development of the cheminformatics validation software for the project this semester, to the point where a more advanced infrastructure has been rewritten, fleshed out, and is now in the process of getting thoroughly benchmarked based on inputs from language model outputs.
