Foundation models (FMs) are achieving remarkable successes to realize complex downstream tasks in domains including natural language and visions. In this paper, we propose building an FM for material science, which is trained with massive data across a wide variety of material domains and data modalities. Nowadays machine learning models play key roles in material discovery, particularly for property prediction and structure generation. However, those models have been independently developed to address only specific tasks without sharing more global knowledge. Development of an FM for material science will enable overarching modeling across material domains and data modalities by sharing their feature representations. We discuss fundamental challenges and required technologies to build an FM from the aspects of data preparation, model development, and downstream tasks.

The complexity of building, deploying, and managing cross-organizational enterprise computing services with self-service, security, and quality assurances has been increasing exponentially in the era of hybrid multiclouds. AI-accelerated material discovery capabilities, for example, are desirable for enterprise application users to consume through business API services with assurance of satisfactory nonfunctional properties, e.g., enterprise-compliant self-service management of sharable sensitive data and machine learning capabilities at Internet scale. This paper presents a composable microservices based approach to creating and continuously improving enterprise computing services. Moreover, it elaborates on several key architecture design decisions for Navarch, a composable enterprise microservices fabric that facilitates consuming, managing, and composing enterprise API services. Under service management model of individual administration, every Navarch microservice is a managed composable API service that can be provided by an internal organization, an enterprise partner, or a public service provider. This paper also illustrates a Navarch-enabled systematic and efficient approach to transforming an AI-accelerated material discovery tool into secure, scalable, and composable enterprise microservices. Performance of the microservices can be continuously improved by exploiting advanced heterogeneous microservice hosting infrastructures. Factual comparative performance analyses are provided before the paper concludes with future work.

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.

Reservoir computing is a computational framework suited for temporal/sequential data processing. It is derived from several recurrent neural network models, including echo state networks and liquid state machines. A reservoir computing system consists of a reservoir for mapping inputs into a high-dimensional space and a readout for pattern analysis from the high-dimensional states in the reservoir. The reservoir is fixed and only the readout is trained with a simple method such as linear regression and classification. Thus, the major advantage of reservoir computing compared to other recurrent neural networks is fast learning, resulting in low training cost. Another advantage is that the reservoir without adaptive updating is amenable to hardware implementation using a variety of physical systems, substrates, and devices. In fact, such physical reservoir computing has attracted increasing attention in diverse fields of research. The purpose of this review is to provide an overview of recent advances in physical reservoir computing by classifying them according to the type of the reservoir. We discuss the current issues and perspectives related to physical reservoir computing, in order to further expand its practical applications and develop next-generation machine learning systems.

In recent years, technical improvements to sensors have attracted a great deal of attention, in particular due to the sensors' capability recognizing user contexts. In this paper, we propose an implicit context awareness system that identifies user context by sensing the context of surrounding environments. We implemented a prototype two cameras in a variely of situations. Evaluation results showed that the system was effective and improved context recognition. Our method can be used to identify rich contexts that cannot be recognized by conventional methods.