A note on the physical interpretation of neural PDE's

We highlight a formal and substantial analogy between Machine Learning (ML) algorithms and discrete dynamical systems (DDS) in relaxation form. The analogy offers a transparent interpretation of the weights in terms of physical information-propagation processes and identifies the model function of the forward ML step with the local attractor of the corresponding discrete dynamics. Besides improving the explainability of current ML applications, this analogy may also facilitate the development of a new class ML algorithms with a reduced number of weights.

iLOCO: Distribution-Free Inference for Feature Interactions

Feature importance measures are widely studied and are essential for understanding model behavior, guiding feature selection, and enhancing interpretability. However, many machine learning fitted models involve complex, higher-order interactions between features. Existing feature importance metrics fail to capture these higher-order effects while existing interaction metrics often suffer from limited applicability or excessive computation; no methods exist to conduct statistical inference for feature interactions. To bridge this gap, we first propose a new model-agnostic metric, interaction Leave-One-Covariate-Out iLOCO, for measuring the importance of higher-order feature interactions. Next, we leverage recent advances in LOCO inference to develop distribution-free and assumption-light confidence intervals for our iLOCO metric. To address computational challenges, we also introduce an ensemble learning method for calculating the iLOCO metric and confidence intervals that we show is both computationally and statistically efficient. We validate our iLOCO metric and our confidence intervals on both synthetic and real data sets, showing that our approach outperforms existing methods and provides the first inferential approach to detecting feature interactions.

Enhancing Performance of Explainable AI Models with Constrained Concept Refinement

The trade-off between accuracy and interpretability has long been a challenge in machine learning (ML). This tension is particularly significant for emerging interpretable-by-design methods, which aim to redesign ML algorithms for trustworthy interpretability but often sacrifice accuracy in the process. In this paper, we address this gap by investigating the impact of deviations in concept representations-an essential component of interpretable models-on prediction performance and propose a novel framework to mitigate these effects. The framework builds on the principle of optimizing concept embeddings under constraints that preserve interpretability. Using a generative model as a test-bed, we rigorously prove that our algorithm achieves zero loss while progressively enhancing the interpretability of the resulting model. Additionally, we evaluate the practical performance of our proposed framework in generating explainable predictions for image classification tasks across various benchmarks. Compared to existing explainable methods, our approach not only improves prediction accuracy while preserving model interpretability across various large-scale benchmarks but also achieves this with significantly lower computational cost.

An Automated Machine Learning Framework for Surgical Suturing Action Detection under Class Imbalance

In laparoscopy surgical training and evaluation, real-time detection of surgical actions with interpretable outputs is crucial for automated and real-time instructional feedback and skill development. Such capability would enable development of machine guided training systems. This paper presents a rapid deployment approach utilizing automated machine learning methods, based on surgical action data collected from both experienced and trainee surgeons. The proposed approach effectively tackles the challenge of highly imbalanced class distributions, ensuring robust predictions across varying skill levels of surgeons. Additionally, our method partially incorporates model transparency, addressing the reliability requirements in medical applications. Compared to deep learning approaches, traditional machine learning models not only facilitate efficient rapid deployment but also offer significant advantages in interpretability. Through experiments, this study demonstrates the potential of this approach to provide quick, reliable and effective real-time detection in surgical training environments

An Interpretable Implicit-Based Approach for Modeling Local Spatial Effects: A Case Study of Global Gross Primary Productivity

In Earth sciences, unobserved factors exhibit non-stationary spatial distributions, causing the relationships between features and targets to display spatial heterogeneity. In geographic machine learning tasks, conventional statistical learning methods often struggle to capture spatial heterogeneity, leading to unsatisfactory prediction accuracy and unreliable interpretability. While approaches like Geographically Weighted Regression (GWR) capture local variations, they fall short of uncovering global patterns and tracking the continuous evolution of spatial heterogeneity. Motivated by this limitation, we propose a novel perspective - that is, simultaneously modeling common features across different locations alongside spatial differences using deep neural networks. The proposed method is a dual-branch neural network with an encoder-decoder structure. In the encoding stage, the method aggregates node information in a spatiotemporal conditional graph using GCN and LSTM, encoding location-specific spatiotemporal heterogeneity as an implicit conditional vector. Additionally, a self-attention-based encoder is used to extract location-invariant common features from the data. In the decoding stage, the approach employs a conditional generation strategy that predicts response variables and interpretative weights based on data features under spatiotemporal conditions. The approach is validated by predicting vegetation gross primary productivity (GPP) using global climate and land cover data from 2001 to 2020. Trained on 50 million samples and tested on 2.8 million, the proposed model achieves an RMSE of 0.836, outperforming LightGBM (1.063) and TabNet (0.944). Visualization analyses indicate that our method can reveal the distribution differences of the dominant factors of GPP across various times and locations.

Sample-efficient Learning of Concepts with Theoretical Guarantees: from Data to Concepts without Interventions

Machine learning is a vital part of many real-world systems, but several concerns remain about the lack of interpretability, explainability and robustness of black-box AI systems. Concept-based models (CBM) address some of these challenges by learning interpretable concepts from high-dimensional data, e.g. images, which are used to predict labels. An important issue in CBMs is concept leakage, i.e., spurious information in the learned concepts, which effectively leads to learning "wrong" concepts. Current mitigating strategies are heuristic, have strong assumptions, e.g., they assume that the concepts are statistically independent of each other, or require substantial human interaction in terms of both interventions and labels provided by annotators. In this paper, we describe a framework that provides theoretical guarantees on the correctness of the learned concepts and on the number of required labels, without requiring any interventions. Our framework leverages causal representation learning (CRL) to learn high-level causal variables from low-level data, and learns to align these variables with interpretable concepts. We propose a linear and a non-parametric estimator for this mapping, providing a finite-sample high probability result in the linear case and an asymptotic consistency result for the non-parametric estimator. We implement our framework with state-of-the-art CRL methods, and show its efficacy in learning the correct concepts in synthetic and image benchmarks.

On the Impact of the Utility in Semivalue-based Data Valuation

Semivalue-based data valuation in machine learning (ML) quantifies the contribution of individual data points to a downstream ML task by leveraging principles from cooperative game theory and the notion of utility. While this framework has been used in practice for assessing data quality, our experiments reveal inconsistent valuation outcomes across different utilities, albeit all related to ML performance. Beyond raising concerns about the reliability of data valuation, this inconsistency is challenging to interpret, as it stems from the complex interaction of the utility with data points and semivalue weights, which has barely been studied in prior work. In this paper, we take a first step toward clarifying the utility impact on semivalue-based data valuation. Specifically, we provide geometric interpretations of this impact for a broad family of classification utilities, which includes the accuracy and the arithmetic mean. We introduce the notion of spatial signatures: given a semivalue, data points can be embedded into a two-dimensional space, and utility functions map to the dual of this space. This geometric perspective separates the influence of the dataset and semivalue from that of the utility, providing a theoretical explanation for the experimentally observed sensitivity of valuation outcomes to the utility choice.

Machine learning-guided construction of an analytic kinetic energy functional for orbital free density functional theory

Machine learning (ML) of kinetic energy functionals (KEF) for orbital-free density functional theory (OF-DFT) holds the promise of addressing an important bottleneck in large-scale ab initio materials modeling where sufficiently accurate analytic KEFs are lacking. However, ML models are not as easily handled as analytic expressions; they need to be provided in the form of algorithms and associated data. Here, we bridge the two approaches and construct an analytic expression for a KEF guided by interpretative machine learning of crystal cell-averaged kinetic energy densities ({\tau}) of several hundred materials. A previously published dataset including multiple phases of 433 unary, binary, and ternary compounds containing Li, Al, Mg, Si, As, Ga, Sb, Na, Sn, P, and In was used for training, including data at the equilibrium geometry as well as strained structures. A hybrid Gaussian process regression - neural network (GPR-NN) method was used to understand the type of functional dependence of {\tau} on the features which contained cell-averaged terms of the 4th order gradient expansion and the product of the electron density and Kohn-Sham effective potential. Based on this analysis, an analytic model is constructed that can reproduce Kohn-Sham DFT energy-volume curves with sufficient accuracy (pronounced minima that are sufficiently close to the minima of the Kohn-Sham DFT-based curves and with sufficiently close curvatures) to enable structure optimizations and elastic response calculations.

Comprehensive Review of Deep Unfolding Techniques for Next-Generation Wireless Communication Systems

The application of machine learning in wireless communications has been extensively explored, with deep unfolding emerging as a powerful model-based technique. Deep unfolding enhances interpretability by transforming complex iterative algorithms into structured layers of deep neural networks (DNNs). This approach seamlessly integrates domain knowledge with deep learning (DL), leveraging the strengths of both methods to simplify complex signal processing tasks in communication systems. To provide a solid foundation, we first present a brief overview of DL and deep unfolding. We then explore the applications of deep unfolding in key areas, including signal detection, channel estimation, beamforming design, decoding for error-correcting codes, sensing and communication, power allocation, and security. Each section focuses on a specific task, highlighting its significance in emerging 6G technologies and reviewing recent advancements in deep unfolding-based solutions. Finally, we discuss the challenges associated with developing deep unfolding techniques and propose potential improvements to enhance their applicability across diverse wireless communication scenarios.

Deep Generative model that uses physical quantities to generate and retrieve solar magnetic active regions

Deep generative models have shown immense potential in generating unseen data that has properties of real data. These models learn complex data-generating distributions starting from a smaller set of latent dimensions. However, generative models have encountered great skepticism in scientific domains due to the disconnection between generative latent vectors and scientifically relevant quantities. In this study, we integrate three types of machine learning models to generate solar magnetic patches in a physically interpretable manner and use those as a query to find matching patches in real observations. We use the magnetic field measurements from Space-weather HMI Active Region Patches (SHARPs) to train a Generative Adversarial Network (GAN). We connect the physical properties of GAN-generated images with their latent vectors to train Support Vector Machines (SVMs) that do mapping between physical and latent spaces. These produce directions in the GAN latent space along which known physical parameters of the SHARPs change. We train a self-supervised learner (SSL) to make queries with generated images and find matches from real data. We find that the GAN-SVM combination enables users to produce high-quality patches that change smoothly only with a prescribed physical quantity, making generative models physically interpretable. We also show that GAN outputs can be used to retrieve real data that shares the same physical properties as the generated query. This elevates Generative Artificial Intelligence (AI) from a means-to-produce artificial data to a novel tool for scientific data interrogation, supporting its applicability beyond the domain of heliophysics.