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Machine learning is rapidly making its pathway across all of the natural sciences, including physical sciences. The rate at which ML is impacting non-scientific disciplines is incomparable to that in the physical sciences. This is partly due to the uninterpretable nature of deep neural networks. Symbolic machine learning stands as an equal and complementary partner to numerical machine learning in speeding up scientific discovery in physics. This perspective discusses the main differences between the ML and scientific approaches. It stresses the need to develop and apply symbolic machine learning to physics problems equally, in parallel to numerical machine learning, because of the dual nature of physics research.
Identifying where quantum models may offer practical benefits in near term quantum machine learning (QML) requires moving beyond isolated algorithmic proposals toward systematic and empirical exploration across models, datasets, and hardware constraints. We introduce MerLin, an open-source framework designed as a discovery engine for photonic and hybrid quantum machine learning. MerLin integrates optimized strong simulation of linear optical circuits into standard PyTorch and scikit learn workflows, enabling end-to-end differentiable training of quantum layers. MerLin is designed around systematic benchmarking and reproducibility. As an initial contribution, we reproduce eighteen state-of-the-art photonic and hybrid QML works spanning kernel methods, reservoir computing, convolutional and recurrent architectures, generative models, and modern training paradigms. These reproductions are released as reusable, modular experiments that can be directly extended and adapted, establishing a shared experimental baseline consistent with empirical benchmarking methodologies widely adopted in modern artificial intelligence. By embedding photonic quantum models within established machine learn
Machine unlearning is an emerging paradigm to remove the influence of specific training data (i.e., the forget set) from a model while preserving its knowledge of the rest of the data (i.e., the retain set). Previous approaches assume the forget data to be uniformly distributed from all training datapoints. However, if the data to unlearn is dominant in one group (e.g., ethnicity, gender), we empirically show that performance for this group degrades, leading to fairness issues. To perform unlearning while preserving fairness, this work addresses the overlooked problem of non-uniformly distributed forget sets, which we refer to as group-robust machine unlearning. We formalize the problem and present a simple and effective exact unlearning strategy that mitigates the performance loss in dominant groups via sample distribution reweighting. Moreover, we present MIU (Mutual Information-aware Machine Unlearning), the first approach for group robustness in approximate machine unlearning. MIU minimizes the mutual information between model features and group information, achieving unlearning while reducing performance degradation in the dominant group of the forget set. Additionally, MIU ex
In this work, we present LOTUS (Learning to Learn with Optimal Transport for Unsupervised Scenarios), a simple yet effective method to perform model selection for multiple unsupervised machine learning(ML) tasks such as outlier detection and clustering. Our intuition behind this work is that a machine learning pipeline will perform well in a new dataset if it previously worked well on datasets with a similar underlying data distribution. We use Optimal Transport distances to find this similarity between unlabeled tabular datasets and recommend machine learning pipelines with one unified single method on two downstream unsupervised tasks: outlier detection and clustering. We present the effectiveness of our approach with experiments against strong baselines and show that LOTUS is a very promising first step toward model selection for multiple unsupervised ML tasks.
This research paper delves into the innovative integration of Shannon entropy and rough set theory, presenting a novel approach to generalize the evaluation approach in machine learning. The conventional application of entropy, primarily focused on information uncertainty, is extended through its combination with rough set theory to offer a deeper insight into data's intrinsic structure and the interpretability of machine learning models. We introduce a comprehensive framework that synergizes the granularity of rough set theory with the uncertainty quantification of Shannon entropy, applied across a spectrum of machine learning algorithms. Our methodology is rigorously tested on various datasets, showcasing its capability to not only assess predictive performance but also to illuminate the underlying data complexity and model robustness. The results underscore the utility of this integrated approach in enhancing the evaluation landscape of machine learning, offering a multi-faceted perspective that balances accuracy with a profound understanding of data attributes and model dynamics. This paper contributes a groundbreaking perspective to machine learning evaluation, proposing a met
It is important for official statistics production to apply ML with statistical rigor, as it presents both opportunities and challenges. Although machine learning has enjoyed rapid technological advances in recent years, its application does not possess the methodological robustness necessary to produce high quality statistical results. In order to account for all sources of error in machine learning models, the Total Machine Learning Error (TMLE) is presented as a framework analogous to the Total Survey Error Model used in survey methodology. As a means of ensuring that ML models are both internally valid as well as externally valid, the TMLE model addresses issues such as representativeness and measurement errors. There are several case studies presented, illustrating the importance of applying more rigor to the application of machine learning in official statistics.
We investigate the potential of using gravitational wave (GW) signals from rotating core-collapse supernovae to probe the equation of state (EOS) of nuclear matter. By generating GW signals from simulations with various EOSs, we train machine learning models to classify them and evaluate their performance. Our study builds on previous work by examining how different machine learning models, parameters, and data preprocessing techniques impact classification accuracy. We test convolutional and recurrent neural networks, as well as six classical algorithms: random forest, support vector machines, naïve Bayes, logistic regression, $k$-nearest neighbors, and eXtreme gradient boosting. All models, except naïve Bayes, achieve over 90 per cent accuracy on our dataset. Additionally, we assess the impact of approximating the GW signal using the general relativistic effective potential (GREP) on EOS classification. We find that models trained on GREP data exhibit low classification accuracy. However, normalizing time by the peak signal frequency, which partially compensates for the absence of the time dilation effect in GREP, leads to a notable improvement in accuracy. Despite this, the accu
Machine learning is an established and frequently used technique in industry and academia but a standard process model to improve success and efficiency of machine learning applications is still missing. Project organizations and machine learning practitioners have a need for guidance throughout the life cycle of a machine learning application to meet business expectations. We therefore propose a process model for the development of machine learning applications, that covers six phases from defining the scope to maintaining the deployed machine learning application. The first phase combines business and data understanding as data availability oftentimes affects the feasibility of the project. The sixth phase covers state-of-the-art approaches for monitoring and maintenance of a machine learning applications, as the risk of model degradation in a changing environment is eminent. With each task of the process, we propose quality assurance methodology that is suitable to adress challenges in machine learning development that we identify in form of risks. The methodology is drawn from practical experience and scientific literature and has proven to be general and stable. The process mo
Machine learning (ML) methods are having a huge impact across all of the sciences. However, ML has a strong ontology - in which only the data exist - and a strong epistemology - in which a model is considered good if it performs well on held-out training data. These philosophies are in strong conflict with both standard practices and key philosophies in the natural sciences. Here we identify some locations for ML in the natural sciences at which the ontology and epistemology are valuable. For example, when an expressive machine learning model is used in a causal inference to represent the effects of confounders, such as foregrounds, backgrounds, or instrument calibration parameters, the model capacity and loose philosophy of ML can make the results more trustworthy. We also show that there are contexts in which the introduction of ML introduces strong, unwanted statistical biases. For one, when ML models are used to emulate physical (or first-principles) simulations, they amplify confirmation biases. For another, when expressive regressions are used to label datasets, those labels cannot be used in downstream joint or ensemble analyses without taking on uncontrolled biases. The que
We introduce the Fourier Learning Machine (FLM), a neural network (NN) architecture designed to represent a multidimensional nonharmonic Fourier series. The FLM uses a simple feedforward structure with cosine activation functions to learn the frequencies, amplitudes, and phase shifts of the series as trainable parameters. This design allows the model to create a problem-specific spectral basis adaptable to both periodic and nonperiodic functions. Unlike previous Fourier-inspired NN models, the FLM is the first architecture able to represent a multidimensional Fourier series with a complete set of basis functions in separable form, doing so by using a standard Multilayer Perceptron-like architecture. A one-to-one correspondence between the Fourier coefficients and amplitudes and phase-shifts is demonstrated, allowing for the translation between a full, separable basis form and the cosine phase-shifted one. Additionally, we evaluate the performance of FLMs on several scientific computing problems, including benchmark Partial Differential Equations (PDEs) and a family of Optimal Control Problems (OCPs). Computational experiments show that the performance of FLMs is comparable, and oft
The ability to explain decisions made by machine learning models remains one of the most significant hurdles towards widespread adoption of AI in highly sensitive areas such as medicine, cybersecurity or autonomous driving. Great interest exists in understanding which features of the input data prompt model decision making. In this contribution, we propose a novel approach to identify relevant features of the input data, inspired by methods from the energy landscapes field, developed in the physical sciences. By identifying conserved weights within groups of minima of the loss landscapes, we can identify the drivers of model decision making. Analogues to this idea exist in the molecular sciences, where coordinate invariants or order parameters are employed to identify critical features of a molecule. However, no such approach exists for machine learning loss landscapes. We will demonstrate the applicability of energy landscape methods to machine learning models and give examples, both synthetic and from the real world, for how these methods can help to make models more interpretable.
We seek to enable classic processing of continuous ultra-sparse spatiotemporal data generated by event-based sensors with dense machine learning models. We propose a novel hybrid pipeline composed of asynchronous sensing and synchronous processing that combines several ideas: (1) an embedding based on PointNet models -- the ALERT module -- that can continuously integrate new and dismiss old events thanks to a leakage mechanism, (2) a flexible readout of the embedded data that allows to feed any downstream model with always up-to-date features at any sampling rate, (3) exploiting the input sparsity in a patch-based approach inspired by Vision Transformer to optimize the efficiency of the method. These embeddings are then processed by a transformer model trained for object and gesture recognition. Using this approach, we achieve performances at the state-of-the-art with a lower latency than competitors. We also demonstrate that our asynchronous model can operate at any desired sampling rate.
Data science has become increasingly essential for the production of official statistics, as it enables the automated collection, processing, and analysis of large amounts of data. With such data science practices in place, it enables more timely, more insightful and more flexible reporting. However, the quality and integrity of data-science-driven statistics rely on the accuracy and reliability of the data sources and the machine learning techniques that support them. In particular, changes in data sources are inevitable to occur and pose significant risks that are crucial to address in the context of machine learning for official statistics. This paper gives an overview of the main risks, liabilities, and uncertainties associated with changing data sources in the context of machine learning for official statistics. We provide a checklist of the most prevalent origins and causes of changing data sources; not only on a technical level but also regarding ownership, ethics, regulation, and public perception. Next, we highlight the repercussions of changing data sources on statistical reporting. These include technical effects such as concept drift, bias, availability, validity, accur
Machine learning (ML) models are powerful tools for detecting complex patterns within data, yet their "black box" nature limits their interpretability, hindering their use in critical domains like healthcare and finance. To address this challenge, interpretable ML methods have been developed to explain how features influence model predictions. However, these methods often focus on univariate feature importance, overlooking the complex interactions between features that ML models are capable of capturing. Recognizing this limitation, recent efforts have aimed to extend these methods to discover feature interactions, but existing approaches struggle with robustness and error control, especially under data perturbations. In this study, we introduce Diamond, a novel method for trustworthy feature interaction discovery. Diamond uniquely integrates the model-X knockoffs framework to control the false discovery rate (FDR), ensuring that the proportion of falsely discovered interactions remains low. A key innovation in Diamond is its non-additivity distillation procedure, which refines existing interaction importance measures to distill non-additive interaction effects, ensuring that FDR c
Machine failures decrease up-time and can lead to extra repair costs or even to human casualties and environmental pollution. Recent condition monitoring techniques use artificial intelligence in an effort to avoid time-consuming manual analysis and handcrafted feature extraction. Many of these only analyze a single machine and require a large historical data set. In practice, this can be difficult and expensive to collect. However, some industrial condition monitoring applications involve a fleet of similar operating machines. In most of these applications, it is safe to assume healthy conditions for the majority of machines. Deviating machine behavior is then an indicator for a machine fault. This work proposes an unsupervised, generic, anomaly detection framework for fleet-based condition monitoring. It uses generic building blocks and offers three key advantages. First, a historical data set is not required due to online fleet-based comparisons. Second, it allows incorporating domain expertise by user-defined comparison measures. Finally, contrary to most black-box artificial intelligence techniques, easy interpretability allows a domain expert to validate the predictions made
Machine learning algorithms have been used widely in various applications and areas. To fit a machine learning model into different problems, its hyper-parameters must be tuned. Selecting the best hyper-parameter configuration for machine learning models has a direct impact on the model's performance. It often requires deep knowledge of machine learning algorithms and appropriate hyper-parameter optimization techniques. Although several automatic optimization techniques exist, they have different strengths and drawbacks when applied to different types of problems. In this paper, optimizing the hyper-parameters of common machine learning models is studied. We introduce several state-of-the-art optimization techniques and discuss how to apply them to machine learning algorithms. Many available libraries and frameworks developed for hyper-parameter optimization problems are provided, and some open challenges of hyper-parameter optimization research are also discussed in this paper. Moreover, experiments are conducted on benchmark datasets to compare the performance of different optimization methods and provide practical examples of hyper-parameter optimization. This survey paper will
In recent years, the concept of automated machine learning has become very popular. Automated Machine Learning (AutoML) mainly refers to the automated methods for model selection and hyper-parameter optimization of various algorithms such as random forests, gradient boosting, neural networks, etc. In this paper, we introduce a new package i.e. DriveML for automated machine learning. DriveML helps in implementing some of the pillars of an automated machine learning pipeline such as automated data preparation, feature engineering, model building and model explanation by running the function instead of writing lengthy R codes. The DriveML package is available in CRAN. We compare the DriveML package with other relevant packages in CRAN/Github and find that DriveML performs the best across different parameters. We also provide an illustration by applying the DriveML package with default configuration on a real world dataset. Overall, the main benefits of DriveML are in development time savings, reduce developer's errors, optimal tuning of machine learning models and reproducibility.
Modern biology frequently relies on machine learning to provide predictions and improve decision processes. There have been recent calls for more scrutiny on machine learning performance and possible limitations. Here we present a set of community-wide recommendations aiming to help establish standards of supervised machine learning validation in biology. Adopting a structured methods description for machine learning based on data, optimization, model, evaluation (DOME) will aim to help both reviewers and readers to better understand and assess the performance and limitations of a method or outcome. The recommendations are formulated as questions to anyone wishing to pursue implementation of a machine learning algorithm. Answers to these questions can be easily included in the supplementary material of published papers.
Machine Learning (ML) has recently shown tremendous success in modeling various healthcare prediction tasks, ranging from disease diagnosis and prognosis to patient treatment. Due to the sensitive nature of medical data, privacy must be considered along the entire ML pipeline, from model training to inference. In this paper, we conduct a review of recent literature concerning Privacy-Preserving Machine Learning (PPML) for healthcare. We primarily focus on privacy-preserving training and inference-as-a-service, and perform a comprehensive review of existing trends, identify challenges, and discuss opportunities for future research directions. The aim of this review is to guide the development of private and efficient ML models in healthcare, with the prospects of translating research efforts into real-world settings.
We introduce and describe the results of a novel shared task on bandit learning for machine translation. The task was organized jointly by Amazon and Heidelberg University for the first time at the Second Conference on Machine Translation (WMT 2017). The goal of the task is to encourage research on learning machine translation from weak user feedback instead of human references or post-edits. On each of a sequence of rounds, a machine translation system is required to propose a translation for an input, and receives a real-valued estimate of the quality of the proposed translation for learning. This paper describes the shared task's learning and evaluation setup, using services hosted on Amazon Web Services (AWS), the data and evaluation metrics, and the results of various machine translation architectures and learning protocols.