Exploring molecular spaces is crucial for advancing our understanding of chemical properties and reactions, leading to groundbreaking innovations in materials science, medicine, and energy. This paper explores an approach for active learning in molecular discovery using Deep Kernel Learning (DKL), a novel approach surpassing the limits of classical Variational Autoencoders (VAEs). Employing the QM9 dataset, we contrast DKL with traditional VAEs, which analyze molecular structures based on similarity, revealing limitations due to sparse regularities in latent spaces. DKL, however, offers a more holistic perspective by correlating structure with properties, creating latent spaces that prioritize molecular functionality. This is achieved by recalculating embedding vectors iteratively, aligning with the experimental availability of target properties. The resulting latent spaces are not only better organized but also exhibit unique characteristics such as concentrated maxima representing molecular functionalities and a correlation between predictive uncertainty and error. Additionally, the formation of exclusion regions around certain compounds indicates unexplored areas with potential for groundbreaking functionalities. This study underscores DKL's potential in molecular research, offering new avenues for understanding and discovering molecular functionalities beyond classical VAE limitations.

One scorching day this past September, I made the dangerous decision to try to circumnavigate some data centers. The ones I chose sit between a regional airport and some farm fields in Goodyear, Arizona, half an hour's drive west of downtown Phoenix. When my Uber pulled up beside the unmarked buildings, the temperature was 97 degrees Fahrenheit. The air crackled with a latent energy, and some kind of pulsating sound was emanating from the electric wires above my head, or maybe from the buildings themselves. With no shelter from the blinding sunlight, I began to lose my sense of what was real. Microsoft announced its plans for this location, and two others not so far away, back in 2019--a week after the company revealed its initial 1 billion investment in OpenAI, the buzzy start-up that would later release ChatGPT.

To achieve real climate solutions, changing behavior and developing technology is not enough, says Michal Nachmany, founder and CEO of the environmental nonprofit Climate Policy Radar. "A lot of this is policy," she says. We need better laws, policies, and regulations, as well as needing to hold policymakers and corporates to account, because they're not doing a good enough job, she argues. The problem is that understanding what policies are out there, and what works and what doesn't, is an enormous task. So Climate Policy Radar's goal is to use AI to understand the sprawling climate policy space, to help make sure that future laws and policies are evidence-based.

Modern digital computers can solve virtually any computational problem. However, to accomplish a computational task of arbitrary complexity, they may require impracticably large resources such as time and memory. To resolve this challenge, unconventional [1,2] and neuromorphic [3-10] computing were proposed as the new methods of computer engineering, where elements of a computer mimic the operation of a biological brain relying on physical and chemical processes [11,12]. While neuromorphic computers may not be as universal as the traditional digital ones, they can solve certain practically important problems with feasible accuracy using just a small amount of computational resources and energy needed by a high-performance computer tasked with the same problem. Neuromorphic computers are also inherently scalable, parallel and allow for collocation of data processing and memory [9]. Similarly to a biological brain, they also operate only when input data are available and mimic the randomness of the firing of biological neurons, thus helping save energy and decrease the overall cost of computations [13,14].

Thompson sampling (TS) serves as a solution for addressing the exploitation-exploration dilemma in Bayesian optimization (BO). While it prioritizes exploration by randomly generating and maximizing sample paths of Gaussian process (GP) posteriors, TS weakly manages its exploitation by gathering information about the true objective function after each exploration is performed. In this study, we incorporate the epsilon-greedy ($\varepsilon$-greedy) policy, a well-established selection strategy in reinforcement learning, into TS to improve its exploitation. We first delineate two extremes of TS applied for BO, namely the generic TS and a sample-average TS. The former and latter promote exploration and exploitation, respectively. We then use $\varepsilon$-greedy policy to randomly switch between the two extremes. A small value of $\varepsilon \in (0,1)$ prioritizes exploitation, and vice versa. We empirically show that $\varepsilon$-greedy TS with an appropriate $\varepsilon$ is better than one of its two extremes and competes with the other.

This paper focuses on the hypothesis of optimizing time series predictions using fractal interpolation techniques. In general, the accuracy of machine learning model predictions is closely related to the quality and quantitative aspects of the data used, following the principle of \textit{garbage-in, garbage-out}. In order to quantitatively and qualitatively augment datasets, one of the most prevalent concerns of data scientists is to generate synthetic data, which should follow as closely as possible the actual pattern of the original data. This study proposes three different data augmentation strategies based on fractal interpolation, namely the \textit{Closest Hurst Strategy}, \textit{Closest Values Strategy} and \textit{Formula Strategy}. To validate the strategies, we used four public datasets from the literature, as well as a private dataset obtained from meteorological records in the city of Brasov, Romania. The prediction results obtained with the LSTM model using the presented interpolation strategies showed a significant accuracy improvement compared to the raw datasets, thus providing a possible answer to practical problems in the field of remote sensing and sensor sensitivity. Moreover, our methodologies answer some optimization-related open questions for the fractal interpolation step using \textit{Optuna} framework.

Spiking Neural Networks (SNN). SNNs are based on a more biologically inspired approach than usual artificial neural networks. Such models are characterized by complex dynamics between neurons and spikes. These are very sensitive to the hyperparameters, making their optimization challenging. To tackle hyperparameter optimization of SNNs, we initially extended the signal loss issue of SNNs to what we call silent networks. These networks fail to emit enough spikes at their outputs due to mistuned hyperparameters or architecture. Generally, search spaces are heavily restrained, sometimes even discretized, to prevent the sampling of such networks. By defining an early stopping criterion detecting silent networks and by designing specific constraints, we were able to instantiate larger and more flexible search spaces. We applied a constrained Bayesian optimization technique, which was asynchronously parallelized, as the evaluation time of a SNN is highly stochastic. Large-scale experiments were carried-out on a multi-GPU Petascale architecture. By leveraging silent networks, results show an acceleration of the search, while maintaining good performances of both the optimization algorithm and the best solution obtained. We were able to apply our methodology to two popular training algorithms, known as spike timing dependent plasticity and surrogate gradient. Early detection allowed us to prevent worthless and costly computation, directing the search toward promising hyperparameter combinations. Our methodology could be applied to multi-objective problems, where the spiking activity is often minimized to reduce the energy consumption. In this scenario, it becomes essential to find the delicate frontier between low-spiking and silent networks. Finally, our approach may have implications for neural architecture search, particularly in defining suitable spiking architectures.

In this study, we leverage SCADA data from diverse wind turbines to predict power output, employing advanced time series methods, specifically Functional Neural Networks (FNN) and Long Short-Term Memory (LSTM) networks. A key innovation lies in the ensemble of FNN and LSTM models, capitalizing on their collective learning. This ensemble approach outperforms individual models, ensuring stable and accurate power output predictions. Additionally, machine learning techniques are applied to detect wind turbine performance deterioration, enabling proactive maintenance strategies and health assessment. Crucially, our analysis reveals the uniqueness of each wind turbine, necessitating tailored models for optimal predictions. These insight underscores the importance of providing automatized customization for different turbines to keep human modeling effort low. Importantly, the methodologies developed in this analysis are not limited to wind turbines; they can be extended to predict and optimize performance in various machinery, highlighting the versatility and applicability of our research across diverse industrial contexts.

Satellites equipped with optical sensors capture high-resolution imagery, providing valuable insights into various environmental phenomena. In recent years, there has been a surge of research focused on addressing some challenges in remote sensing, ranging from water detection in diverse landscapes to the segmentation of mountainous and terrains. Ongoing investigations goals to enhance the precision and efficiency of satellite imagery analysis. Especially, there is a growing emphasis on developing methodologies for accurate water body detection, snow and clouds, important for environmental monitoring, resource management, and disaster response. Accurate remote sensing data analysis can be challenging due to the presence of clouds in optical sensor-based applications. The quality of resulting products such as applications and research is directly impacted by cloud detection, which plays a key role in the remote sensing data processing pipeline. This paper examines seven cutting-edge semantic segmentation and detection algorithms applied to clouds identification, conducting a benchmark analysis to evaluate their architectural approaches and identify the most performing ones. To increase the model's adaptability, critical elements including the type of imagery and the amount of spectral bands used during training are analyzed. Additionally, this research tries to produce machine learning algorithms that can perform cloud segmentation using only a few spectral bands, including RGB and RGBN-IR combinations. The model's flexibility for a variety of applications and user scenarios is assessed by using imagery from Sentinel-2 and Landsat-8 as datasets. The current study involves a thorough benchmark analysis, evaluating modern deep learning models for cloud detection in remote sensing imagery. The principal objective encompasses the provision of a meticulous and relative evaluation of these models, offering elucidations regarding their proficiencies, deficiencies, and potential deployment utility.

Deep neural networks (DNN) are increasingly being used to learn controllers due to their excellent approximation capabilities. However, their black-box nature poses significant challenges to closed-loop stability guarantees and performance analysis. In this paper, we introduce a structured DNN-based controller for the trajectory tracking control of Lagrangian systems using backing techniques. By properly designing neural network structures, the proposed controller can ensure closed-loop stability for any compatible neural network parameters. In addition, improved control performance can be achieved by further optimizing neural network parameters. Besides, we provide explicit upper bounds on tracking errors in terms of controller parameters, which allows us to achieve the desired tracking performance by properly selecting the controller parameters. Furthermore, when system models are unknown, we propose an improved Lagrangian neural network (LNN) structure to learn the system dynamics and design the controller. We show that in the presence of model approximation errors and external disturbances, the closed-loop stability and tracking control performance can still be guaranteed. The effectiveness of the proposed approach is demonstrated through simulations.