17 citations · 27 across the 7 of their papers we have counts for
7 papers
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Latent Point Collapse on a Low Dimensional Embedding in Deep Neural Network Classifiers
Luigi Sbailò, Luca Ghiringhelli
The configuration of latent representations plays a critical role in determining the performance of deep neural network classifiers. In particular, the emergence of well-separated…
Uncertainty Quantification in Deep Neural Networks through Statistical Inference on Latent Space
Luigi Sbailò, Luca M. Ghiringhelli
Uncertainty-quantification methods are applied to estimate the confidence of deep-neural-networks classifiers over their predictions. However, most widely used methods are known to…
The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding
Luigi Sbailò, Ádám Fekete, Luca M. Ghiringhelli +1
We present the Novel-Materials-Discovery (NOMAD) Artificial-Intelligence (AI) Toolkit, a web-browser-based infrastructure for the interactive AI-based analysis of materials-science…
Neural Mode Jump Monte Carlo
Luigi Sbailò, Manuel Dibak, Frank Noé
Markov chain Monte Carlo methods are a powerful tool for sampling equilibrium configurations in complex systems. One problem these methods often face is slow convergence over large…
On the formalization of Asynchronous First Passage Algorithms
Luigi Sbailò, Luigi Delle Site
The formalization of First Passage schemes is revisited and the emerging of a conceptual contradiction is underlined. We then show why, despite such a contradiction, the numerical…
An efficient multi-scale Green's Functions Reaction Dynamics scheme
Luigi Sbailò, Frank Noé
Molecular Dynamics - Green's Functions Reaction Dynamics (MD-GFRD) is a multiscale simulation method for particle dynamics or particle-based reaction-diffusion dynamics that is sui…