An increasing amount of researchers use software images to capture the requirements and code dependencies needed to carry out computational experiments. Software images preserve the computational environment required to execute a scientific experiment and have become a crucial asset for reproducibility. However, software images are usually not properly documented and described, making it challenging for scientists to find, reuse and understand them. In this paper, we propose a framework for automatically describing software images in a machine-readable manner by (i) creating a vocabulary to describe software images; (ii) developing an annotation framework designed to automatically document the underlying environment of software images and (iii) creating DockerPedia, a Knowledge Graph with over 150,000 annotated software images, automatically described using our framework. We illustrate the usefulness of our approach in finding images with specific software dependencies, comparing similar software images, addressing versioning problems when running computational experiments; and flagging problems with vulnerable software dependencies.

We use AI techniques to create a modeling environment that makes sophisticated models accessible to non-experts. Our AI framework for Model INTegration (MINT) assists users to explore scenarios, which MINT can run in a local environment or at scale in a supercomputing facility. We are using MINT with hydrology, agriculture, and drought models for food security.

Major societal and environmental challenges involve complex systems that have diverse multi-scale interacting processes. Consider, for example, how droughts and water reserves affect crop production and how agriculture and industrial needs affect water quality and availability. Preventive measures, such as delaying planting dates and adopting new agricultural practices in response to changing weather patterns, can reduce the damage caused by natural processes. Understanding how these natural and human processes affect one another allows forecasting the effects of undesirable situations and study interventions to take preventive measures. For many of these processes, there are expert models that incorporate state-of-the-art theories and knowledge to quantify a system's response to a diversity of conditions. A major challenge for efficient modeling is the diversity of modeling approaches across disciplines and the wide variety of data sources available only in formats that require complex conversions. Using expert models for particular problems requires integration of models with third-party data as well as integration of models across disciplines. Modelers face significant heterogeneity that requires resolving semantic, spatiotemporal, and execution mismatches, which are largely done by hand today and may take more than 2 years of effort. We are developing a modeling framework that uses artificial intelligence (AI) techniques to reduce modeling effort while ensuring utility for decision making. Our work to date makes several innovative contributions: (1) an intelligent user interface that guides analysts to frame their modeling problem and assists them by suggesting relevant choices and automating steps along the way; (2) semantic metadata for models, including their modeling variables and constraints, that ensures model relevance and proper use for a given decision-making problem; and (3) semantic representations of datasets in terms of modeling variables that enable automated data selection and data transformations. This framework is implemented in the MINT (Model INTegration) framework, and currently includes data and models to analyze the interactions between natural and human systems involving climate, water availability, agricultural production, and markets. Our work to date demonstrates the utility of AI techniques to accelerate modeling to support decision-making and uncovers several challenging directions for future work.

Scientific software is crucial for understanding, reusing and reproducing results in computational sciences. Software is often stored in code repositories, which may contain human readable instructions necessary to use it and set it up. However, a significant amount of time is usually required to understand how to invoke a software component, prepare data in the format it requires, and use it in combination with other software. In this paper we introduce OKG-Soft, an open knowledge graph that describes scientific software in a machine readable manner. OKG-Soft includes: 1) an ontology designed to describe software and the specific data formats it uses; 2) an approach to publish software metadata as an open knowledge graph, linked to other Web of Data objects; and 3) a framework to annotate, query, explore and curate scientific software metadata. OKG-Soft supports the FAIR principles of findability, accessibility, interoperability, and reuse for software. We demonstrate the benefits of OKG-Soft with two applications: a browser for understanding scientific models in the environmental and social sciences, and a portal to combine climate, hydrology, agriculture, and economic software models.