Workflow Provenance in the Lifecycle of Scientific Machine Learning

Machine Learning (ML) has already fundamentally changed several businesses. More recently, it has also been profoundly impacting the computational science and engineering domains, like geoscience, climate science, and health science. In these domains, users need to perform comprehensive data analyses combining scientific data and ML models to provide for critical requirements, such as reproducibility, model explainability, and experiment data understanding. However, scientific ML is multidisciplinary, heterogeneous, and affected by the physical constraints of the domain, making such analyses even more challenging. In this work, we leverage workflow provenance techniques to build a holistic view to support the lifecycle of scientific ML. We contribute with (i) characterization of the lifecycle and taxonomy for data analyses; (ii) design principles to build this view, with a W3C PROV compliant data representation and a reference system architecture; and (iii) lessons learned after an evaluation in an Oil & Gas case using an HPC cluster with 393 nodes and 946 GPUs. The experiments show that the principles enable queries that integrate domain semantics with ML models while keeping low overhead (<1%), high scalability, and an order of magnitude of query acceleration under certain workloads against without our representation.

Effective Integration of Symbolic and Connectionist Approaches through a Hybrid Representation

In this paper, we present our position for a neuralsymbolic integration strategy, arguing in favor of a hybrid representation to promote an effective integration. Such description differs from others fundamentally, since its entities aim at representing AI models in general, allowing to describe both nonsymbolic and symbolic knowledge, the integration between them and their corresponding processors. Moreover, the entities also support representing workflows, leveraging traceability to keep track of every change applied to models and their related entities (e.g., data or concepts) throughout the lifecycle of the models.

Managing Machine Learning Workflow Components

Machine Learning Workflows~(MLWfs) have become essential and a disruptive approach in problem-solving over several industries. However, the development process of MLWfs may be complicated, hard to achieve, time-consuming, and error-prone. To handle this problem, in this paper, we introduce \emph{machine learning workflow management}~(MLWfM) as a technique to aid the development and reuse of MLWfs and their components through three aspects: representation, execution, and creation. More precisely, we discuss our approach to structure the MLWfs' components and their metadata to aid retrieval and reuse of components in new MLWfs. Also, we consider the execution of these components within a tool. The hybrid knowledge representation, called Hyperknowledge, frames our methodology, supporting the three MLWfM's aspects. To validate our approach, we show a practical use case in the Oil \& Gas industry.

Provenance Data in the Machine Learning Lifecycle in Computational Science and Engineering

Machine Learning (ML) has become essential in several industries. In Computational Science and Engineering (CSE), the complexity of the ML lifecycle comes from the large variety of data, scientists' expertise, tools, and workflows. If data are not tracked properly during the lifecycle, it becomes unfeasible to recreate a ML model from scratch or to explain to stakeholders how it was created. The main limitation of provenance tracking solutions is that they cannot cope with provenance capture and integration of domain and ML data processed in the multiple workflows in the lifecycle while keeping the provenance capture overhead low. To handle this problem, in this paper we contribute with a detailed characterization of provenance data in the ML lifecycle in CSE; a new provenance data representation, called PROV-ML, built on top of W3C PROV and ML Schema; and extensions to a system that tracks provenance from multiple workflows to address the characteristics of ML and CSE, and to allow for provenance queries with a standard vocabulary. We show a practical use in a real case in the Oil and Gas industry, along with its evaluation using 48 GPUs in parallel.