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Luigi Sbailò

Publications and source records attributed to Luigi Sbailò.

7 recordsLinked to original sources

Latent Point Collapse on a Low Dimensional Embedding in Deep Neural Network Classifiers

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 class embeddings in the latent space has been shown to improve both generalization and robustness. In this paper, we propose a method to induce the collapse of latent representations belonging to the same class into a single point, which enhances class separability in the latent space while enforcing Lipschitz continuity in the network. We demonstrate that this phenomenon, which we call \textit{latent point collapse}, is achieved by adding a strong $L_2$ penalty on the penultimate-layer representations and is the result of a push-pull tension developed with the cross-entropy loss function. In addition, we show the practical utility of applying this compressing loss term to the latent representations of a low-dimensional linear penultimate layer. The proposed approach is straightforward to implement and yields substantial improvements in discriminative feature embeddings, along with remarkable gains in robustness to input perturbations.

cs.LG↗

Roadmap on Data-Centric Materials Science

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, handled and research is performed. It signifies a transformative shift towards managing vast data collections, digital repositories, and innovative data analytics methods. The integration of Artificial Intelligence (AI) and its subset Machine Learning (ML), has become pivotal in addressing all these challenges. This Roadmap on Data-Centric Materials Science explores fundamental concepts and methodologies, illustrating diverse applications in electronic-structure theory, soft matter theory, microstructure research, and experimental techniques like photoemission, atom probe tomography, and electron microscopy. While the roadmap delves into specific areas within the broad interdisciplinary field of materials science, the provided examples elucidate key concepts applicable to a wider range of topics. The discussed instances offer insights into addressing the multifaceted challenges encountered in contemporary materials research.

cond-mat.mtrl-sci↗

Uncertainty Quantification in Deep Neural Networks through Statistical Inference on Latent Space

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 be overconfident. We address this problem by developing an algorithm that exploits the latent-space representation of data points fed into the network, to assess the accuracy of their prediction. Using the latent-space representation generated by the fraction of training set that the network classifies correctly, we build a statistical model that is able to capture the likelihood of a given prediction. We show on a synthetic dataset that commonly used methods are mostly overconfident. Overconfidence occurs also for predictions made on data points that are outside the distribution that generated the training data. In contrast, our method can detect such out-of-distribution data points as inaccurately predicted, thus aiding in the automatic detection of outliers.

cs.LG↗

The NOMAD Artificial-Intelligence Toolkit: Turning materials-science data into knowledge and understanding

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 findable, accessible, interoperable, and reusable (FAIR) data. The AI Toolkit readily operates on the FAIR data stored in the central server of the NOMAD Archive, the largest database of materials-science data worldwide, as well as locally stored, users' owned data. The NOMAD Oasis, a local, stand alone server can be also used to run the AI Toolkit. By using Jupyter notebooks that run in a web-browser, the NOMAD data can be queried and accessed; data mining, machine learning, and other AI techniques can be then applied to analyse them. This infrastructure brings the concept of reproducibility in materials science to the next level, by allowing researchers to share not only the data contributing to their scientific publications, but also all the developed methods and analytics tools. Besides reproducing published results, users of the NOMAD AI toolkit can modify the Jupyter notebooks towards their own research work.

cond-mat.mtrl-sci↗

Neural Mode Jump Monte Carlo

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 energy barriers. In this work, we propose a novel method which increases convergence in systems composed of many metastable states. This method aims to connect metastable regions directly using generative neural networks in order to propose new configurations in the Markov chain and optimizes the acceptance probability of large jumps between modes in configuration space. We provide a comprehensive theory and demonstrate the method on example systems.

physics.comp-ph↗

On the formalization of Asynchronous First Passage Algorithms

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 results are not explicitly affected. Through a different formalization of the problem, we recast the current principles of the algorithm in a more solid conceptual framework, and numerical evidence gives further justification to our claims.

physics.chem-ph↗

An efficient multi-scale Green's Functions Reaction Dynamics scheme

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 suited for systems involving low particle densities. Particles in a low-density region are just diffusing and not interacting. In this case one can avoid the costly integration of microscopic equations of motion, such as molecular dynamics (MD), and instead turn to an event-based scheme in which the times to the next particle interaction and the new particle positions at that time can be sampled. At high (local) concentrations, however, e.g. when particles are interacting in a nontrivial way, particle positions must still be updated with small time steps of the microscopic dynamical equations. The efficiency of a multi-scale simulation that uses these two schemes largely depends on the coupling between them and the decisions when to switch between the two scales. Here we present an efficient scheme for multi-scale MD-GFRD simulations. It has been shown that MD-GFRD schemes are more efficient than brute-force molecular dynamics simulations up to a molar concentration of $10^{2}μM$. In this paper, we show that the choice of the propagation domains has a relevant impact on the computational performance. Domains are constructed using a local optimization of their sizes and a minimal domain size is proposed. The algorithm is shown to be more efficient than brute-force Brownian dynamics simulations up to a molar concentration of $10^{3}μM$ and is up to an order of magnitude more efficient compared with previous MD-GFRD schemes.

physics.chem-ph↗