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Andreas Vitalis

dblp:64/3348 · DBLP profile ↗
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1ranked-venue papers
0as first author
1since 2021 · last 2025
—ORCID · unresolved

Domains — the database's venue-derived domains; a paper can count in several

Applied, interdisciplinary, general and emerging computing · 1 · 1 since 2021

Expertise — from the expertise taxonomy: the topics of the expert's papers under the CCF categories. A weight counts papers with recency: 1 for a paper about the topic, 0.3 when the topic is its context, halved every five years.

Interdisciplinary, comprehensive, and emerging computing
1 paper
Computational science and engineering · 87% Bioinformatics and computational biology · 13%

Topics — the 3 heaviest of 3, each with the papers that count most for it

TopicWeightPapersLastEvidence papers
Computational science and engineering › computational chemistry › molecular simulation
molecular dynamics
0.912025
Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks · Bioinform. 2025
Computational science and engineering › computational chemistry › molecular simulation › molecular dynamics
trajectory analysis
0.912025
Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks · Bioinform. 2025
Bioinformatics and computational biology
protein structure analysis
0.312025
Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks · Bioinform. 2025

Methods — techniques the papers use, named apart from their topics

voxelization · 0.9GPU acceleration · 0.93d convolutional neural network · 0.9
YearPublicationVenuePosition
2025 Nearl: extracting dynamic features from molecular dynamics trajectories for machine learning tasks
abstract
SUMMARY: Despite the rapid growth of machine learning in biomolecular applications, information about protein dynamics is underutilized. Here, we introduce Nearl, an automated pipeline designed to extract dynamic features from large ensembles of molecular dynamics trajectories. Nearl aims to identify intrinsic patterns of molecular motion and to provide informative features for predictive modeling tasks. We implement two classes of dynamic features, termed marching observers and property-density flow, to capture local atomic motions while maintaining a view of the global configuration. Complemented by standard voxelization techniques, Nearl transforms substructures of proteins into three-dimensional (3D) grids, suitable for contemporary 3D convolutional neural networks (3D-CNNs). The pipeline leverages graphics processing unit (GPU) acceleration, adheres to the FAIR principles for research software, and prioritizes flexibility and user-friendliness, allowing customization of input formats and feature extraction. AVAILABILITY AND IMPLEMENTATION: The source code of Nearl is hosted at https://github.com/miemiemmmm/Nearl and archived at https://doi.org/10.5281/zenodo.15320286. The documentation is hosted on ReadTheDocs at https://nearl.readthedocs.io/en/latest/. All pre-built models are implemented in PyTorch and available on GitHub.
Yang Zhang 0108, Andreas Vitalis
Bioinform.2