Lucas Fernandez Vilanova

arXiv2026

Accelerating discovery across scientific disciplines through reproducible workflows with AiiDAlab

With ever-increasing computational capabilities, robust and automated research workflows have become essential for orchestrating large numbers of interdependent simulations. However, significant technical expertise is still required to configure execution environments, define calculation inputs, interpret outputs, and manage the complexity of parallel code execution on remote machines. To address these challenges, we developed AiiDAlab, a Jupyter-based web platform powered by the AiiDA computational infrastructure that provides a framework for managing and automating computational workflows while ensuring reproducibility through full provenance tracking. Through a collection of open-source user-friendly applications, AiiDAlab enables scientists to set up, execute, and analyze complex computational workflows without interacting directly with the underlying technical details, allowing them to focus on their research questions. In this paper, we discuss how AiiDAlab has matured over the past few years, expanding beyond computational materials science and its AiiDA origins. We present recent developments towards integrating with electronic laboratory notebooks (ELNs) for FAIR-compliant data management, adoption in large-scale facilities for secure access to experimental data and analytical tools, and applications in educational settings. Together with community-driven efforts to simplify onboarding, improve access to computational resources, and support large-scale data workflows, these advancements position AiiDAlab as a powerful platform for accelerating scientific discovery and fostering collaboration across disciplines.

cs.DC↗

arXiv2021

Baskets and fibred links realizing $A_{n}$

We prove that basket links, whose symmetrized Seifert form is congruent to the Cartan matrix of the simply laced Dynkin diagram $A_{n}$, are isotopic to the torus link $T(2,n+1)$. In addition, we provide examples of links, constructed by plumbing $n$ positive Hopf bands the core curves of which intersect at most once, with symmetrized Seifert form congruent to the Cartan matrix $A_{n}$, that are not isotopic to $T(2,n+1)$.

math.GT↗

arXiv2019

Checkerboard graph links and simply laced Dynkin diagrams

We define an equivalence relation on graphs with signed edges, such that the associated adjacency matrices of two equivalent graphs are congruent over $\mathbb{Z}$. We show that signed graphs whose eigenvalues are larger than $-2$ are equivalent to one of the simply laced Dynkin diagrams: $A_{n}$, $D_{n}$, $E_{6}$, $E_{7}$ and $E_{8}$. Checkerboard graph links are a class of fibred strongly quasipositive links which include positive braid links. We use the previous result to prove that a checkerboard graph link with maximal signature is isotopic to one of the links realized by the simply laced Dynkin diagrams.

math.GT↗