Chemical industry is continuously looking for opportunities to manufacture the necessary commodity chemicals as well as to convert them into higher value-added chemicals-based products. Development of these chemicals-based products involves not only their design and/or selection but also their sustainable manufacturing through an appropriate chemical process, its marketing and its disposal as waste. This perspective paper considers mainly computer-aided methods and tools suitable for chemicals-based product development. The advantage of computer-aided design methods and tools is that it is possible to quickly identify promising candidates that can be further investigated and verified through focused experiment-based techniques to obtain the final optimal design. The disadvantage of using these models and/or data-based approaches is that their application ranges are limited to the available models, data and knowledge related to the currently known products. Another complexity that needs to be considered is the multiscale and multidisciplinary nature of chemicals-based product design problems. Therefore, to find new and innovative chemicals-based products, systematic computer-aided methods and tools, capable of managing this complexity are needed. In this paper, the frontiers of model and/or data-based methods for systematic chemical product design and application are presented. Various computer-aided design methods and tools including experiment-based, knowledge-based, rule-based and model-based approaches are briefly reviewed. Perspectives including challenges and opportunities in computer-aided chemicals-based product design are discussed.

化工行业一直在寻找制造必要的商品化学品并将其转化为更高附加值的化工产品的机会。这些基于化学品的产品的开发不仅涉及其设计和/或选择，还涉及通过适当的化学过程，其销售和作为废物处置的可持续制造。本观点文件主要考虑适用于基于化学品的产品开发的计算机辅助方法和工具。计算机辅助设计方法和工具的优势在于，可以快速确定有希望的候选对象，可以通过基于实验的重点技术进一步研究和验证这些候选对象，以获得最终的最佳设计。使用这些模型和/或基于数据的方法的缺点是它们的应用范围仅限于与当前已知产品相关的可用模型，数据和知识。需要考虑的另一个复杂性是基于化学品的产品设计问题的多尺度和多学科性质。因此，为了找到新的和创新的基于化学品的产品，需要能够管理这种复杂性的系统的计算机辅助方法和工具。在本文中，介绍了用于系统化学产品设计和应用的基于模型和/或基于数据的方法的前沿。简要回顾了各种计算机辅助设计方法和工具，包括基于实验的，基于知识的，基于规则的和基于模型的方法。