Designing new materials and formulations with desired properties is an important and difficult problem, encompassing a wide variety of products in the specialty chemicals and pharmaceuticals industries. Traditional trial-and-error design approaches are laborious and expensive, and cause delays time-to-market as well as miss some potential solutions. Furthermore, the growing avalanche of high throughput experimentation data has created both an opportunity, and a major modeling and informatics challenge, for material design and discovery. A systematic way to convert the raw data ?gathered from process analytical technologies (PAT) to information and first-principles knowledge that can be used ?for real-time decision making is very much lacking. A new paradigm is needed that increases the idea flow, broadens the search horizon, and archives the knowledge from today’s successes to accelerate those of tomorrow. All these present considerable challenges, as well as great opportunities, in the area of molecular products design and engineering.
Cyberinfrastructure will play a crucial role in molecular products design, process development and commercial scale manufacturing by streamlining information gathering, data integration, model development, and managing all these for easy and timely access and reuse. In this talk, I will discuss a novel cyberinfrastructure framework called Ontological Discovery Informatics. The foundation of such an infrastructure is the explicitly and formally modeled information, called an Ontology. This framework enables the management of information complexity, accumulation of knowledge, systematic model development, and efficient search for new materials with desired performance characteristics. I will discuss the application of this paradigm for industrial molecular products design problems in the specialty chemical and pharmaceutical industries.