The use of AI in knowledge dense domains, e.g., chemistry, medicine, biology, etc. - is extremely promising, but often suffers from slow deployment and adaptation to different tasks. We propose a methodology to quickly capture the intent and expertise of a domain expert in order to train personalized AI models for specific tasks. Specifically we focus on the domain of polymer materials design and discovery: it often takes 10 years or more to design, synthesize, test, and introduce a new polymer material into the market. One way to accelerate up the design of polymer materials is through the use of computational methods to design the material, such as combinatorial screening, generative models, inverse design, etc. The drawback of these methods is that they generate a large number of candidates for new molecules, which then need to be manually reviewed by subject matter experts who select only a dozen for further investigation. Our solution is a human-in-the-loop methodology where we rank the candidates according to a utility function that is learned via the continued interaction with the subject matter experts, but which is also constrained by specific chemical knowledge. We prove the viability of our proposed methodology in a polymer production lab and we (i) evaluate against datasets of polymers previously produced in the lab as well as (ii) producing several novel materials that are undergoing experimental development, and (iii) quantitatively show that standard synthetic accessibility scores do not inform about patterns of SME decisions.

The discovery of new materials has been the essential force which brings a discontinuous improvement to industrial products' performance. However, the extra-vast combinatorial design space of material structures exceeds human experts' capability to explore all, thereby hampering material development. In this paper, we present a material industry-oriented web platform of an AI-driven molecular inverse-design system, which automatically designs brand new molecular structures rapidly and diversely. Different from existing inverse-design solutions, in this system, the combination of substructure-based feature encoding and molecular graph generation algorithms allows a user to gain high-speed, interpretable, and customizable design process. Also, a hierarchical data structure and user-oriented UI provide a flexible and intuitive workflow. The system is deployed on IBM's and our client's cloud servers and has been used by 5 partner companies. To illustrate actual industrial use cases, we exhibit inverse-design of sugar and dye molecules, that were carried out by experimental chemists in those client companies. Compared to a general human chemist's standard performance, the molecular design speed was accelerated more than 10 times, and greatly increased variety was observed in the inverse-designed molecules without loss of chemical realism.

We have developed a method for prediction of antimicrobial resistance by representing the antibiogram and associated metadata in the matrix form, determining parameter of matrix factorization, i.e., the number of the latent factors, carrying out matrix factorization of the initial association matrix and construction of the new association matrix containing predictions of the associations between multiple samples antibiogram and associated metadata.

In recent decades, materials science literature and patents have grown exponentially. This has also contributed to an ever-growing challenge whether the literature is current, as there can be a gap between when the patent was filed and when it was approved. Moreover, it is difficult to ensure that a patent cites the appropriate prior art due to variety and volume of materials science data, especially when it is in two separate sources that have different curation mechanisms and purpose - publications and patents. The existing relational database schema, generally used to store publications, also presents challenges given the strict tabular schema, which may not be appropriate for organizing and querying highly interconnected information about materials in these publications and patents. For example, elements are chemically combined to form a compound, which can then be converted to other compounds via chemical reactions. Furthermore, relational database is not designed for handling combining data from multiple sources and with various formats, thus it makes discover relevance between publications and patents become difficult. In order to explore an alternative approach to represent materials data and combine data from multiple sources into the same repository, in this work, we propose a solution to integrate data from Open Quantum Materials Database (OQMD) and patent data from USPTO1 database into a network and named it heterogeneous materials information network (HMIN). We generalize prior work which based on using meta path-based topological features to explore the network, and we propose features to identify network noise and investigate relatedness between different-typed objects to meet our application needs. We built several machine learning models by using these features to explore relevance between materials science publications and patents. Experiment results show that HMIN can help researchers effectively discover related publications and patents originally kept in different sources. Our work exhibits to materials community a new way of appro-priately representing materials data and discovering connections between data from multiple sources.