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Although metaheuristics have been widely recognized as efficient techniques to solve real-world optimization problems, implementing them from scratch remains difficult for domain-specific experts without programming skills. In this scenario, metaheuristic optimization frameworks are a practical alternative as they provide a variety of algorithms composed of customized elements, as well as experimental support. Recently, many engineering problems require to optimize multiple or even many objectives, increasing the interest in appropriate metaheuristic algorithms and frameworks that might integrate new specific requirements while maintaining the generality and reusability principles they were conceived for. Based on this idea, this paper introduces JCLEC-MO, a Java framework for both multi- and many-objective optimization that enables engineers to apply, or adapt, a great number of multi-objective algorithms with little coding effort. A case study is developed and explained to show how JCLEC-MO can be used to address many-objective engineering problems, often requiring the inclusion of domain-specific elements, and to analyze experimental outcomes by means of conveniently connected R utilities., Comment: 41 pages, 5 figures, journal paper

Automatic workflow composition (AWC) is a relevant problem in automated machine learning (AutoML) that allows finding suitable sequences of preprocessing and prediction models together with their optimal hyperparameters. This problem can be solved using evolutionary algorithms and, in particular, grammar-guided genetic programming (G3P). Current G3P approaches to AWC define a fixed grammar that formally specifies how workflow elements can be combined and which algorithms can be included. In this paper we present \ourmethod, an interactive G3P algorithm that allows users to dynamically modify the grammar to prune the search space and focus on their regions of interest. Our proposal is the first to combine the advantages of a G3P method with ideas from interactive optimisation and human-guided machine learning, an area little explored in the context of AutoML. To evaluate our approach, we present an experimental study in which 20 participants interact with \ourmethod to evolve workflows according to their preferences. Our results confirm that the collaboration between \ourmethod and humans allows us to find high-performance workflows in terms of accuracy that require less tuning time than those found without human intervention., Comment: 40 pages, 5 figures, 3 tables. Paper submitted to journal. Under review

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms has been shown to improve the accuracy of calculated energy level differences in isolated model systems, atoms, and molecules, but it is not yet clear how EDFT could be used to calculate band gaps for periodic systems. We extend the application of EDFT toward periodic systems by estimating the thermodynamic limit with increasingly large finite one-dimensional ``particle in a box'' systems, which approach the uniform electron gas (UEG). Using ensemble-generalized Hartree and Local Spin Density Approximation (LSDA) exchange-correlation functionals, we find that corrections go to zero in the infinite limit, as expected for a metallic system. However, there is a correction to the effective mass, with results comparable to other calculations on 1D, 2D, and 3D UEGs, which indicates promise for non-trivial results from EDFT on periodic systems., Comment: 32 pages, 9 figures, 2 tables

Federated Learning (FL) represents a promising approach to typical privacy concerns associated with centralized Machine Learning (ML) deployments. Despite its well-known advantages, FL is vulnerable to security attacks such as Byzantine behaviors and poisoning attacks, which can significantly degrade model performance and hinder convergence. The effectiveness of existing approaches to mitigate complex attacks, such as median, trimmed mean, or Krum aggregation functions, has been only partially demonstrated in the case of specific attacks. Our study introduces a novel robust aggregation mechanism utilizing the Fourier Transform (FT), which is able to effectively handling sophisticated attacks without prior knowledge of the number of attackers. Employing this data technique, weights generated by FL clients are projected into the frequency domain to ascertain their density function, selecting the one exhibiting the highest frequency. Consequently, malicious clients' weights are excluded. Our proposed approach was tested against various model poisoning attacks, demonstrating superior performance over state-of-the-art aggregation methods., Comment: 14 pages, 9 figures, and 6 tables

Capillary imbibition underpins many processes of fundamental and applied relevance in fluid mechanics. A limitation to the flow is the coupling to the confining solid, which induces friction forces. Our work proposes a general theoretical framework for the modeling of the transport of liquids in lubricant impregnated surfaces. We show that for sufficiently small lubricant viscosity, dissipation entirely occurs in the lubricant layer, resulting in a linear growth of the advancing front. As a result, an external force gives rise to an exponential front growth. This new capacity to control multiphase flows sets new experimental challenges that can be determinant for micro and nanofluidic devices.

The process of extracting valuable and novel insights from raw data involves a series of complex steps. In the realm of Automated Machine Learning (AutoML), a significant research focus is on automating aspects of this process, specifically tasks like selecting algorithms and optimising their hyper-parameters. A particularly challenging task in AutoML is automatic workflow composition (AWC). AWC aims to identify the most effective sequence of data preprocessing and ML algorithms, coupled with their best hyper-parameters, for a specific dataset. However, existing AWC methods are limited in how many and in what ways they can combine algorithms within a workflow. Addressing this gap, this paper introduces EvoFlow, a grammar-based evolutionary approach for AWC. EvoFlow enhances the flexibility in designing workflow structures, empowering practitioners to select algorithms that best fit their specific requirements. EvoFlow stands out by integrating two innovative features. First, it employs a suite of genetic operators, designed specifically for AWC, to optimise both the structure of workflows and their hyper-parameters. Second, it implements a novel updating mechanism that enriches the variety of predictions made by different workflows. Promoting this diversity helps prevent the algorithm from overfitting. With this aim, EvoFlow builds an ensemble whose workflows differ in their misclassified instances. To evaluate EvoFlow's effectiveness, we carried out empirical validation using a set of classification benchmarks. We begin with an ablation study to demonstrate the enhanced performance attributable to EvoFlow's unique components. Then, we compare EvoFlow with other AWC approaches, encompassing both evolutionary and non-evolutionary techniques. Our findings show that EvoFlow's specialised genetic operators and updating mechanism substantially outperform current leading methods[..], Comment: 32 pages, 7 figures, 6 tables, journal paper

Artificial intelligence (AI) has acquired notorious relevance in modern computing as it effectively solves complex tasks traditionally done by humans. AI provides methods to represent and infer knowledge, efficiently manipulate texts and learn from vast amount of data. These characteristics are applicable in many activities that human find laborious or repetitive, as is the case of the analysis of scientific literature. Manually preparing and writing a systematic literature review (SLR) takes considerable time and effort, since it requires planning a strategy, conducting the literature search and analysis, and reporting the findings. Depending on the area under study, the number of papers retrieved can be of hundreds or thousands, meaning that filtering those relevant ones and extracting the key information becomes a costly and error-prone process. However, some of the involved tasks are repetitive and, therefore, subject to automation by means of AI. In this paper, we present a survey of AI techniques proposed in the last 15 years to help researchers conduct systematic analyses of scientific literature. We describe the tasks currently supported, the types of algorithms applied, and available tools proposed in 34 primary studies. This survey also provides a historical perspective of the evolution of the field and the role that humans can play in an increasingly automated SLR process., Comment: 25 pages, 3 figures, 1 table, journal paper

Warm dense matter is a highly energetic phase characterized by strong correlations, thermal effects, and quantum mechanical electrons. Thermal density functional theory is commonly used in simulations of this challenging phase, driving the development of temperature-dependent approximations to the exchange-correlation free energy. Approaches using the adiabatic connection formula are well known at zero temperature and have been recently leveraged at non-zero temperatures as well. In this work, a generalized thermal adiabatic connection (GTAC) formula is proposed, introducing a fictitious temperature parameter. This allows extraction of the exchange-correlation entropy $S_{xc}$ using simulated interaction strength scaling. This procedure, in turn, provides an avenue for approximating the exchange-correlation entropy in a way that preserves consistency with a chosen ground-state approximation. In addition, analysis of $S_{xc}$ as a function of interaction strength suggests new forms for approximations and GTAC itself offers a new framework for exploring both the exact and approximate interplay of temperature, density, and interaction strength across a wide range of conditions.

While working on a software specification, designers usually need to evaluate different architectural alternatives to be sure that quality criteria are met. Even when these quality aspects could be expressed in terms of multiple software metrics, other qualitative factors cannot be numerically measured, but they are extracted from the engineer's know-how and prior experiences. In fact, detecting not only strong but also weak points in the different solutions seems to fit better with the way humans make their decisions. Putting the human in the loop brings new challenges to the search-based software engineering field, especially for those human-centered activities within the early analysis phase. This paper explores how the interactive evolutionary computation can serve as a basis for integrating the human's judgment into the search process. An interactive approach is proposed to discover software architectures, in which both quantitative and qualitative criteria are applied to guide a multi-objective evolutionary algorithm. The obtained feedback is incorporated into the fitness function using architectural preferences allowing the algorithm to discern between promising and poor solutions. Experimentation with real users has revealed that the proposed interaction mechanism can effectively guide the search towards those regions of the search space that are of real interest to the expert., Comment: 41 pages, 5 figures, journal "Information Sciences"

We present a lattice determination of the hadronic susceptibilities that, thanks to unitarity and analyticity, constrain the form factors entering the semileptonic $b\rightarrow c$ transitions. We evaluate the transverse and longitudinal susceptibilities of the vector and axial polarization functions at zero momentum transfer from the moments of appropriate two-point correlation functions. The latter are obtained on the lattice employing gauge ensembles of the Extended Twisted Mass Collaboration (ETMC) with $N_f$=2+1+1 flavors of Wilson-clover twisted-mass quarks with masses of all the dynamical quark flavors tuned close to their physical values. The simulations are carried out at four values of the lattice spacing, $a \simeq (0.057,0.068, 0.080, 0.091)$ fm, with spatial lattice sizes up to $L \simeq 7.6$ fm. Heavy-quark masses up to $\approx 3.5$ times the physical charm mass are employed, allowing for a smooth extrapolation to the physical b-quark mass., Comment: 7 pages, 4 figures, proceeding of Lattice 2023

Electronic structure theory calculations offer an understanding of matter at the quantum level, complementing experimental studies in materials science and chemistry. One of the most widely used methods, density functional theory (DFT), maps a set of real interacting electrons to a set of fictitious non-interacting electrons that share the same probability density. Ensuring that the density remains the same depends on the exchange-correlation (XC) energy and, by a derivative, the XC potential. Inversions provide a method to obtain exact XC potentials from target electronic densities, in hopes of gaining insights into accuracy-boosting approximations. Neural networks provide a new avenue to perform inversions by learning the mapping from density to potential. In this work, we learn this mapping using physics-informed machine learning (PIML) methods, namely physics informed neural networks (PINNs) and Fourier neural operators (FNOs). We demonstrate the capabilities of these two methods on a dataset of one-dimensional atomic and molecular models. The capabilities of each approach are discussed in conjunction with this proof-of-concept presentation. The primary finding of our investigation is that the combination of both approaches has the greatest potential for inverting the Kohn-Sham equations at scale.

The spectra of gravitational waves from black hole evaporation generically peak at frequencies of order the Hawking temperature, making this signal ultra-high frequency for primordial black holes evaporating in the early universe. This motivates us to consider small black holes in theories with large extra dimensions, for which the peak frequency can be lowered substantially, since the true bulk Planck scale $M_*$ can be much smaller than the effective $M_{\rm Pl}$. We study the emission of brane-localized gravitons during the Hawking evaporation of ultra-light primordial black holes in the context of theories with large extra dimensions, with the ultimate goal of computing the contribution to the stochastic gravitational wave background. To accurately model black hole evolution, we compute greybody factors for particles of spin-0, 1/2, 1, and 2 emitted on the brane and in the bulk, presuming the majority of emission proceeds during the Schwarzschild phase. We then compute the power spectrum and present day spectral density parameter for brane-localized gravitons contributing to a gravitational wave signal. We find that for an optimal choice of parameters, the peak frequency plateaus in the sub-MHz regime, within range of planned high-frequency gravitational wave detectors, making this scenario a target for detection once their sensitivity exceeds $\Delta N_{\rm eff}$ bounds., Comment: 26 pages, 6 figures; version published in JCAP

A complete accounting of nearby objects -- from the highest-mass white dwarf progenitors down to low-mass brown dwarfs -- is now possible, thanks to an almost complete set of trigonometric parallax determinations from Gaia, ground-based surveys, and Spitzer follow-up. We create a census of objects within a Sun-centered sphere of 20-pc radius and check published literature to decompose each binary or higher-order system into its separate components. The result is a volume-limited census of $\sim$3,600 individual star formation products useful in measuring the initial mass function across the stellar ($<8 M_\odot$) and substellar ($\gtrsim 5 M_{Jup}$) regimes. Comparing our resulting initial mass function to previous measurements shows good agreement above 0.8$M_\odot$ and a divergence at lower masses. Our 20-pc space densities are best fit with a quadripartite power law, $\xi(M) = dN/dM \propto M^{-\alpha}$ with long-established values of $\alpha = 2.3$ at high masses ($0.55 < M < 8.00 M_\odot$) and $\alpha = 1.3$ at intermediate masses ($0.22 < M < 0.55 M_\odot$), but at lower masses we find $\alpha = 0.25$ for $0.05 < M <0.22 M_\odot$ and $\alpha = 0.6$ for $0.01 < M < 0.05 M_\odot$. This implies that the rate of production as a function of decreasing mass diminishes in the low-mass star/high-mass brown dwarf regime before increasing again in the low-mass brown dwarf regime. Correcting for completeness, we find a star to brown dwarf number ratio of, currently, 4:1, and an average mass per object of 0.41 $M_\odot$., Comment: Accepted for publication in The Astrophysical Journal Supplement Series. 123 pages with four ancillary files