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Question-answering (QA) on hybrid scientific tabular and textual data deals with scientific information, and relies on complex numerical reasoning. In recent years, while tabular QA has seen rapid progress, understanding their robustness on…
The current capacity of computers makes it possible to perform simulations of small systems with portable, explicit-solvent potentials achieving high degree of accuracy. However, simplified models must be employed to exploit the behaviour…
The global Information and Communications Technology (ICT) supply chain is a complex network consisting of all types of participants. It is often formulated as a Social Network to discuss the supply chain network's relations, properties,…
Computational protein design is experiencing a transformation driven by AI/ML. However, the range of potential protein sequences and structures is astronomically vast, even for moderately sized proteins. Hence, achieving convergence between…
The Calibration enhancement effort for the Space Telescope Imaging Spectrograph (STIS) aims to improve data calibration via the application of physical modelling techniques. We describe here a model of the Charge Transfer process during…
The fold recognition methods are promissing tools for capturing the structure of a protein by its amino acid residues sequence but their use is still restricted by the needs of huge computational resources and suitable efficient algorithms…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
We make the case for the systematic, reliable preservation of event-wise data, derived data products, and executable analysis code. This preservation enables the analyses' long-term future reuse, in order to maximise the scientific impact…
Achieving a comprehensive understanding of the behaviour of proteins is greatly facilitated by the knowledge of their structures, thermodynamics and dynamics. All this information can be provided in an effective manner in terms of…
Several formats, including FASTA, PIR, GenBank, EMBL, and GCG, have been developed for representing protein sequences composed of natural amino acids. Among these, FASTA remains the most widely used due to its simplicity and human…
Contemporary approaches to data management are increasingly relying on unified analytics and AI platforms to foster collaboration, interoperability, seamless access to reliable data, and high performance. Data Lakes featuring open standard…
Principal Component Analysis (PCA) is a fundamental data preprocessing tool in the world of machine learning. While PCA is often thought of as a dimensionality reduction method, the purpose of PCA is actually two-fold: dimension reduction…
Data-free knowledge distillation enables model compression without original training data, critical for privacy-sensitive tabular domains. However, existing methods does not perform well on tabular data because they do not explicitly…
Lipid-protein interactions play essential roles in cellular signaling and membrane dynamics, yet their systematic characterization has long been hindered by the inherent biochemical properties of lipids. Recent advances in functionalized…
Evaluating the quality of synthetic data remains a key challenge for ensuring privacy and utility in data-driven research. In this work, we present an evaluation framework that quantifies how well synthetic data replicates original…
In an era of rapidly advancing data-driven applications, there is a growing demand for data in both research and practice. Synthetic data have emerged as an alternative when no real data is available (e.g., due to privacy regulations).…
In human microbiome studies, sequencing reads data are often summarized as counts of bacterial taxa at various taxonomic levels specified by a taxonomic tree. This paper considers the problem of analyzing two repeated measurements of…
Identifying protein-protein interactions (PPI) is crucial for gaining in-depth insights into numerous biological processes within cells and holds significant guiding value in areas such as drug development and disease treatment. Currently,…
In distributed systems, trust decisions are made on the basis of integrity evidence generated via remote attestation. Examples of the kinds of evidence that might be collected are boot time image hash values; fingerprints of initialization…