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Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
Index tuning, i.e., selecting the indexes appropriate for a workload, is a crucial problem in database system tuning. In this paper, we solve index tuning for large problem instances that are common in practice, e.g., thousands of queries…
Training modern deep learning models is increasingly constrained by GPU memory and compute limits. While Randomized Numerical Linear Algebra (RandNLA) offers proven techniques to compress these models, the lack of a unified,…
The study of research trends is pivotal for understanding scientific development on specific topics. Traditionally, this involves keyword analysis within scholarly literature, yet comprehensive tools for such analysis are scarce, especially…
Data analytics applications combine multiple functions from different libraries and frameworks. Even when each function is optimized in isolation, the performance of the combined application can be an order of magnitude below hardware…
Pandas is widely used for data science applications, but users often run into problems when datasets are larger than memory. There are several frameworks based on lazy evaluation that handle large datasets, but the programs have to be…
Process mining techniques such as process discovery and conformance checking provide insights into actual processes by analyzing event data that are widely available in information systems. These data are very valuable, but often contain…
Information theory, i.e. the mathematical analysis of information and of its processing, has become a tenet of modern science; yet, its use in real-world studies is usually hindered by its computational complexity, the lack of coherent…
In this paper, we present a new Python library called mPyPl, which is intended to simplify complex data processing tasks using functional approach. This library defines operations on lazy data streams of named dictionaries represented as…
Tensors are higher-order extensions of matrices. While matrix methods form the cornerstone of machine learning and data analysis, tensor methods have been gaining increasing traction. However, software support for tensor operations is not…
The past decade has seen tremendous breakthroughs in computation and there is no indication that this will slow any time soon. Machine learning, large-scale computing resources, and increased industry focus have resulted in rising…
Tuning a database system to achieve optimal performance on a given workload is a long-standing problem in the database community. A number of recent works have leveraged ML-based approaches to guide the sampling of large parameter spaces…
Applications are increasingly written as dynamic workflows underpinned by an execution framework that manages asynchronous computations across distributed hardware. However, execution frameworks typically offer one-size-fits-all solutions…
Sparse linear algebra is a cornerstone of many scientific computing and machine learning applications. Python has become a popular choice for these applications due to its simplicity and ease of use. Yet high performance sparse kernels in…
This paper presents the design, implementation, and evaluation of the PyTorch distributed data parallel module. PyTorch is a widely-adopted scientific computing package used in deep learning research and applications. Recent advances in…
To facilitate flexible and efficient structural bioinformatics analyses, new functionality for three-dimensional structure processing and analysis has been introduced into PyCogent -- a popular feature-rich framework for sequence-based…
Data engineering is becoming an increasingly important part of scientific discoveries with the adoption of deep learning and machine learning. Data engineering deals with a variety of data formats, storage, data extraction, transformation,…
Within the last years, Python became more prominent in the scientific community and is now used for simulations, machine learning, and data analysis. All these tasks profit from additional compute power offered by parallelism and…
Dynamically typed languages such as Python have become very popular. Among other strengths, Python's dynamic nature and its straightforward linking to native code have made it the de-facto language for many research areas such as Artificial…
Deep learning has achieved impressive performance in many domains, such as computer vision and natural language processing, but its advantage over classical shallow methods on tabular datasets remains questionable. It is especially…