There is an increasing need in our society to achieve faster advances in Science to tackle urgent problems, such as climate changes, environmental hazards, sustainable energy systems, pandemics, among others. In certain domains like chemistry, scientific discovery carries the extra burden of assessing risks of the proposed novel solutions before moving to the experimental stage. Despite several recent advances in Machine Learning and AI to address some of these challenges, there is still a gap in technologies to support end-to-end discovery applications, integrating the myriad of available technologies into a coherent, orchestrated, yet flexible discovery process. Such applications need to handle complex knowledge management at scale, enabling knowledge consumption and production in a timely and efficient way for subject matter experts (SMEs). Furthermore, the discovery of novel functional materials strongly relies on the development of exploration strategies in the chemical space. For instance, generative models have gained attention within the scientific community due to their ability to generate enormous volumes of novel molecules across material domains. These models exhibit extreme creativity that often translates in low viability of the generated candidates. In this work, we propose a workbench framework that aims at enabling the human-AI co-creation to reduce the time until the first discovery and the opportunity costs involved. This framework relies on a knowledge base with domain and process knowledge, and user-interaction components to acquire knowledge and advise the SMEs. Currently,the framework supports four main activities: generative modeling, dataset triage, molecule adjudication, and risk assessment.

Machine learning frameworks such as Genetic Programming (GP) and Reinforcement Learning (RL) are gaining popularity in flow control. This work presents a comparative analysis of the two, bench-marking some of their most representative algorithms against global optimization techniques such as Bayesian Optimization (BO) and Lipschitz global optimization (LIPO). First, we review the general framework of the model-free control problem, bringing together all methods as black-box optimization problems. Then, we test the control algorithms on three test cases. These are (1) the stabilization of a nonlinear dynamical system featuring frequency cross-talk, (2) the wave cancellation from a Burgers' flow and (3) the drag reduction in a cylinder wake flow. We present a comprehensive comparison to illustrate their differences in exploration versus exploitation and their balance between `model capacity' in the control law definition versus `required complexity'. We believe that such a comparison paves the way toward the hybridization of the various methods, and we offer some perspective on their future development in the literature on flow control problems.

Viscosity in the metallurgical and glass industry plays a fundamental role in its production processes, also in the area of geophysics. As its experimental measurement is financially expensive, also in terms of time, several mathematical models were built to provide viscosity results as a function of several variables, such as chemical composition and temperature, in linear and nonlinear models. A database was built in order to produce a nonlinear model by artificial neural networks by variation of hyperparameters to provide reliable predictions of viscosity in relation to chemical systems and temperatures. The model produced named Viskositas demonstrated better statistical evaluations of mean absolute error, standard deviation and coefficient of determination in relation to the test database when compared to different models from literature and 1 commercial model, offering predictions with lower errors, less variability and less generation of outliers.

This paper studies a model for online job scheduling in green datacenters. In green datacenters, resource availability depends on the power supply from the renewables. Intermittent power supply from renewables leads to intermittent resource availability, inducing job delays (and associated costs). Green datacenter operators must intelligently manage their workloads and available power supply to extract maximum benefits. The scheduler's objective is to schedule jobs on a set of resources to maximize the total value (revenue) while minimizing the overall job delay. A trade-off exists between achieving high job value on the one hand and low expected delays on the other. Hence, the aims of achieving high rewards and low costs are in opposition. In addition, datacenter operators often prioritize multiple objectives, including high system utilization and job completion. To accomplish the opposing goals of maximizing total job value and minimizing job delays, we apply the Proportional-Integral-Derivative (PID) Lagrangian methods in Deep Reinforcement Learning to job scheduling problem in the green datacenter environment. Lagrangian methods are widely used algorithms for constrained optimization problems. We adopt a controls perspective to learn the Lagrange multiplier with proportional, integral, and derivative control, achieving favorable learning dynamics. Feedback control defines cost terms for the learning agent, monitors the cost limits during training, and continuously adjusts the learning parameters to achieve stable performance. Our experiments demonstrate improved performance compared to scheduling policies without the PID Lagrangian methods. Experimental results illustrate the effectiveness of the Constraint Controlled Reinforcement Learning (CoCoRL) scheduler that simultaneously satisfies multiple objectives.

Forecasting and decision-making are generally modeled as two sequential steps with no feedback, following an open-loop approach. In this paper, we present application-driven learning, a new closed-loop framework in which the processes of forecasting and decision-making are merged and co-optimized through a bilevel optimization problem. We present our methodology in a general format and prove that the solution converges to the best estimator in terms of the expected cost of the selected application. Then, we propose two solution methods: an exact method based on the KKT conditions of the second-level problem and a scalable heuristic approach suitable for decomposition methods. The proposed methodology is applied to the relevant problem of defining dynamic reserve requirements and conditional load forecasts, offering an alternative approach to current \emph{ad hoc} procedures implemented in industry practices. We benchmark our methodology with the standard sequential least-squares forecast and dispatch planning process. We apply the proposed methodology to an illustrative system and to a wide range of instances, from dozens of buses to large-scale realistic systems with thousands of buses. Our results show that the proposed methodology is scalable and yields consistently better performance than the standard open-loop approach.

A major concern of Machine Learning (ML) models is their opacity. They are deployed in an increasing number of applications where they often operate as black boxes that do not provide explanations for their predictions. Among others, the potential harms associated with the lack of understanding of the models' rationales include privacy violations, adversarial manipulations, and unfair discrimination. As a result, the accountability and transparency of ML models have been posed as critical desiderata by works in policy and law, philosophy, and computer science. In computer science, the decision-making process of ML models has been studied by developing accountability and transparency methods. Accountability methods, such as adversarial attacks and diagnostic datasets, expose vulnerabilities of ML models that could lead to malicious manipulations or systematic faults in their predictions. Transparency methods explain the rationales behind models' predictions gaining the trust of relevant stakeholders and potentially uncovering mistakes and unfairness in models' decisions. To this end, transparency methods have to meet accountability requirements as well, e.g., being robust and faithful to the underlying rationales of a model. This thesis presents my research that expands our collective knowledge in the areas of accountability and transparency of ML models developed for complex reasoning tasks over text.

Purpose: Traffic volume in empty container depots has been highly volatile due to external factors. Forecasting the expected container truck traffic along with having a dynamic module to foresee the future workload plays a critical role in improving the work efficiency. This paper studies the relevant literature and designs a forecasting model addressing the aforementioned issues. Methodology: The paper develops a forecasting model to predict hourly work and traffic volume of container trucks in an empty container depot using a Bayesian Neural Network based model. Furthermore, the paper experiments with datasets with different characteristics to assess the model's forecasting range for various data sources. Findings: The real data of an empty container depot is utilized to develop a forecasting model and to later verify the capabilities of the model. The findings show the performance validity of the model and provide the groundwork to build an effective traffic and workload planning system for the empty container depot in question. Originality: This paper proposes a Bayesian deep learning-based forecasting model for traffic and workload of an empty container depot using real-world data. This designed and implemented forecasting model offers a solution with which every actor in the container truck transportation benefits from the optimized workload.

We can't manage what we don't measure, goes the old business adage. This rings true more than ever today as the world faces a triple planetary crisis of climate change, nature and biodiversity loss, pollution, and waste. More climate data is available than ever before, but how that data is accessed, interpreted and acted on is crucial to managing these crises. One technology that is central to this is Artificial Intelligence (AI). So, what exactly does AI mean?

Carbon Re is an AI research and development company dedicated to reducing gigatonnes of CO2 from humanity's emissions each year. We are focused on the energy intensive manufacturing industries; cement, steel, glass, etc., which are responsible for approximately 20% of global emissions and are referred to as'hard-to-abate industries' for which there is currently no viable path to decarbonisation. Our mission is to develop Machine Learning products and solutions that can enable rapid decarbonisation of these industries. Initially this will involve improving and optimising the current manufacturing process but in the long term we aim to rethink and redesign these manufacturing systems for net-zero and accelerate the development of new climate-friendly materials and processes. As an experienced engineer in our Machine Learning team, you will lead the improvement of our recommendation engine by improving our models and developing better optimisation systems.

The Fourth Industrial Revolution – artificial intelligence in particular – has the potential to solve some of the current conundrums of the green transition. Over the last two centuries, the world's major energy transitions were driven primarily by technological breakthroughs. The steam engine allowed coal to fuel the Industrial Revolution and displaced traditional biomass in the world energy mix. Then the internal combustion engine opened the door for oil to dominate the transport sector and the global energy mix for decades – a position it still holds to date. Today, one major development is still unfolding; its final impact is difficult to predict or even comprehend at this stage.