#6547. The case for a common software library and a set of enumerated benchmark problems in computer-aided molecular design

February 2027publication date
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Abstract:
This article addresses a few challenges in computer-aided molecular design (CAMD) related to workflow complexity, the abundance of choices for CAMD problem components, and typical validation schemes for CAMD algorithms. The first part of the article reviews relevant literature to demonstrate that many CAMD algorithms have a common set of operations that can often be decoupled from one another. Common functionality among many methods suggests the utility of a software library that could contain the diversity of techniques for describing molecules, calculating properties, and exploring the molecular design space. It is argued that such a library would lower barriers to using alternative CAMD methods and promote better understanding of the relative capabilities of different CAMD techniques. In the next section, it is advocated that CAMD algorithms should be compared to enumerated design spaces whenever possible. It is also argued that a common set of enumerated problems would aid in algorithm benchmarking and promote advances in the field. Finally, a few useful validation problems are suggested.
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