The industrialization of catalytic processes is of far more importance today than it has ever been before and kinetic models are essential tools for their industrialization. Kinetic models affect the design, the optimization and the control of catalytic processes, but they are not easy to obtain. Classical paradigms, such as mechanistic modeling require substantial domain knowledge, while data-driven and hybrid modeling lack interpretability. Consequently, a different approach called automated knowledge discovery has recently gained popularity. Many methods under this paradigm have been developed, where ALAMO, SINDy and genetic programming are notable examples. However, these methods suffer from important drawbacks: they require assumptions about model structures, scale poorly, lack robust and well-founded model selection routines, and they are sensitive to noise. To overcome these challenges, the present work constructs two methodological frameworks, Automated Discovery of Kinetics using a Strong/Weak formulation of symbolic regression, ADoK-S and ADoK-W, for the automated generation of catalytic kinetic models. We leverage genetic programming for model generation, a sequential optimization routine for model refinement, and a robust criterion for model selection. Both frameworks are tested against three computational case studies of increasing complexity. We showcase their ability to retrieve the underlying kinetic rate model with a limited amount of noisy data from the catalytic system, indicating a strong potential for chemical reaction engineering applications.
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We study the offline contextual bandit problem, where we aim to acquire an optimal policy using observational data. However, this data usually contains two deficiencies: (i) some variables that confound actions are not observed, and (ii) missing observations exist in the collected data. Unobserved confounders lead to a confounding bias and missing observations cause bias and inefficiency problems. To overcome these challenges and learn the optimal policy from the observed dataset, we present a new algorithm called Causal-Adjusted Pessimistic (CAP) policy learning, which forms the reward function as the solution of an integral equation system, builds a confidence set, and greedily takes action with pessimism. With mild assumptions on the data, we develop an upper bound to the suboptimality of CAP for the offline contextual bandit problem.
Value iteration can find the optimal replenishment policy for a perishable inventory problem, but is computationally demanding due to the large state spaces that are required to represent the age profile of stock. The parallel processing capabilities of modern GPUs can reduce the wall time required to run value iteration by updating many states simultaneously. The adoption of GPU-accelerated approaches has been limited in operational research relative to other fields like machine learning, in which new software frameworks have made GPU programming widely accessible. We used the Python library JAX to implement value iteration and simulators of the underlying Markov decision processes in a high-level API, and relied on this library's function transformations and compiler to efficiently utilize GPU hardware. Our method can extend use of value iteration to settings that were previously considered infeasible or impractical. We demonstrate this on example scenarios from three recent studies which include problems with over 16 million states and additional problem features, such as substitution between products, that increase computational complexity. We compare the performance of the optimal replenishment policies to heuristic policies, fitted using simulation optimization in JAX which allowed the parallel evaluation of multiple candidate policy parameters on thousands of simulated years. The heuristic policies gave a maximum optimality gap of 2.49%. Our general approach may be applicable to a wide range of problems in operational research that would benefit from large-scale parallel computation on consumer-grade GPU hardware.
Traditional signal processing methods relying on mathematical data generation models have been cast aside in favour of deep neural networks, which require vast amounts of data. Since the theoretical sample complexity is nearly impossible to evaluate, these amounts of examples are usually estimated with crude rules of thumb. However, these rules only suggest when the networks should work, but do not relate to the traditional methods. In particular, an interesting question is: how much data is required for neural networks to be on par or outperform, if possible, the traditional model-based methods? In this work, we empirically investigate this question in two simple examples, where the data is generated according to precisely defined mathematical models, and where well-understood optimal or state-of-the-art mathematical data-agnostic solutions are known. A first problem is deconvolving one-dimensional Gaussian signals and a second one is estimating a circle's radius and location in random grayscale images of disks. By training various networks, either naive custom designed or well-established ones, with various amounts of training data, we find that networks require tens of thousands of examples in comparison to the traditional methods, whether the networks are trained from scratch or even with transfer-learning or finetuning.
The continuously growing number of objects orbiting around the Earth is expected to be accompanied by an increasing frequency of objects re-entering the Earth's atmosphere. Many of these re-entries will be uncontrolled, making their prediction challenging and subject to several uncertainties. Traditionally, re-entry predictions are based on the propagation of the object's dynamics using state-of-the-art modelling techniques for the forces acting on the object. However, modelling errors, particularly related to the prediction of atmospheric drag may result in poor prediction accuracies. In this context, we explore the possibility to perform a paradigm shift, from a physics-based approach to a data-driven approach. To this aim, we present the development of a deep learning model for the re-entry prediction of uncontrolled objects in Low Earth Orbit (LEO). The model is based on a modified version of the Sequence-to-Sequence architecture and is trained on the average altitude profile as derived from a set of Two-Line Element (TLE) data of over 400 bodies. The novelty of the work consists in introducing in the deep learning model, alongside the average altitude, three new input features: a drag-like coefficient (B*), the average solar index, and the area-to-mass ratio of the object. The developed model is tested on a set of objects studied in the Inter-Agency Space Debris Coordination Committee (IADC) campaigns. The results show that the best performances are obtained on bodies characterised by the same drag-like coefficient and eccentricity distribution as the training set.
New emerging technologies powered by Artificial Intelligence (AI) have the potential to disruptively transform our societies for the better. In particular, data-driven learning approaches (i.e., Machine Learning (ML)) have been a true revolution in the advancement of multiple technologies in various application domains. But at the same time there is growing concern about certain intrinsic characteristics of these methodologies that carry potential risks to both safety and fundamental rights. Although there are mechanisms in the adoption process to minimize these risks (e.g., safety regulations), these do not exclude the possibility of harm occurring, and if this happens, victims should be able to seek compensation. Liability regimes will therefore play a key role in ensuring basic protection for victims using or interacting with these systems. However, the same characteristics that make AI systems inherently risky, such as lack of causality, opacity, unpredictability or their self and continuous learning capabilities, may lead to considerable difficulties when it comes to proving causation. This paper presents three case studies, as well as the methodology to reach them, that illustrate these difficulties. Specifically, we address the cases of cleaning robots, delivery drones and robots in education. The outcome of the proposed analysis suggests the need to revise liability regimes to alleviate the burden of proof on victims in cases involving AI technologies.
Conformal prediction is a popular, modern technique for providing valid predictive inference for arbitrary machine learning models. Its validity relies on the assumptions of exchangeability of the data, and symmetry of the given model fitting algorithm as a function of the data. However, exchangeability is often violated when predictive models are deployed in practice. For example, if the data distribution drifts over time, then the data points are no longer exchangeable; moreover, in such settings, we might want to use a nonsymmetric algorithm that treats recent observations as more relevant. This paper generalizes conformal prediction to deal with both aspects: we employ weighted quantiles to introduce robustness against distribution drift, and design a new randomization technique to allow for algorithms that do not treat data points symmetrically. Our new methods are provably robust, with substantially less loss of coverage when exchangeability is violated due to distribution drift or other challenging features of real data, while also achieving the same coverage guarantees as existing conformal prediction methods if the data points are in fact exchangeable. We demonstrate the practical utility of these new tools with simulations and real-data experiments on electricity and election forecasting.
This survey paper is an expanded version of an invited keynote at the ThEdu'22 workshop, August 2022, in Haifa (Israel). After a short introduction on the developments of CAS, DGS and other useful technologies, we show implications in Mathematics Education, and in the broader frame of STEAM Education. In particular, we discuss the transformation of Mathematics Education into exploration-discovery-conjecture-proof scheme, avoiding usage as a black box . This scheme fits well into the so-called 4 C's of 21st Century Education. Communication and Collaboration are emphasized not only between humans, but also between machines, and between man and machine. Specific characteristics of the outputs enhance the need of Critical Thinking. The usage of automated commands for exploration and discovery is discussed, with mention of limitations where they exist. We illustrate the topic with examples from parametric integrals (describing a "cognitive neighborhood" of a mathematical notion), plane geometry, and the study of plane curves (envelopes, isoptic curves). Some of the examples are fully worked out, others are explained and references are given.
This paper focuses on the expected difference in borrower's repayment when there is a change in the lender's credit decisions. Classical estimators overlook the confounding effects and hence the estimation error can be magnificent. As such, we propose another approach to construct the estimators such that the error can be greatly reduced. The proposed estimators are shown to be unbiased, consistent, and robust through a combination of theoretical analysis and numerical testing. Moreover, we compare the power of estimating the causal quantities between the classical estimators and the proposed estimators. The comparison is tested across a wide range of models, including linear regression models, tree-based models, and neural network-based models, under different simulated datasets that exhibit different levels of causality, different degrees of nonlinearity, and different distributional properties. Most importantly, we apply our approaches to a large observational dataset provided by a global technology firm that operates in both the e-commerce and the lending business. We find that the relative reduction of estimation error is strikingly substantial if the causal effects are accounted for correctly.
As data are increasingly being stored in different silos and societies becoming more aware of data privacy issues, the traditional centralized training of artificial intelligence (AI) models is facing efficiency and privacy challenges. Recently, federated learning (FL) has emerged as an alternative solution and continue to thrive in this new reality. Existing FL protocol design has been shown to be vulnerable to adversaries within or outside of the system, compromising data privacy and system robustness. Besides training powerful global models, it is of paramount importance to design FL systems that have privacy guarantees and are resistant to different types of adversaries. In this paper, we conduct the first comprehensive survey on this topic. Through a concise introduction to the concept of FL, and a unique taxonomy covering: 1) threat models; 2) poisoning attacks and defenses against robustness; 3) inference attacks and defenses against privacy, we provide an accessible review of this important topic. We highlight the intuitions, key techniques as well as fundamental assumptions adopted by various attacks and defenses. Finally, we discuss promising future research directions towards robust and privacy-preserving federated learning.
Over the past few years, we have seen fundamental breakthroughs in core problems in machine learning, largely driven by advances in deep neural networks. At the same time, the amount of data collected in a wide array of scientific domains is dramatically increasing in both size and complexity. Taken together, this suggests many exciting opportunities for deep learning applications in scientific settings. But a significant challenge to this is simply knowing where to start. The sheer breadth and diversity of different deep learning techniques makes it difficult to determine what scientific problems might be most amenable to these methods, or which specific combination of methods might offer the most promising first approach. In this survey, we focus on addressing this central issue, providing an overview of many widely used deep learning models, spanning visual, sequential and graph structured data, associated tasks and different training methods, along with techniques to use deep learning with less data and better interpret these complex models --- two central considerations for many scientific use cases. We also include overviews of the full design process, implementation tips, and links to a plethora of tutorials, research summaries and open-sourced deep learning pipelines and pretrained models, developed by the community. We hope that this survey will help accelerate the use of deep learning across different scientific domains.
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