Context. The outer Milky Way has a lower metallicity than our solar neighbourhood, but still many molecules are detected in the region. Molecular line ratios can serve as probes to better understand the chemistry and physics in these regions. Aims. We use interpretable machine learning to study 9 different molecular ratios, helping us understand the forward connection between the physics of these environments and the carbon and oxygen chemistries. Methods. Using a large grid of astrochemical models generated using UCLCHEM, we study the properties of molecular clouds of low oxygen and carbon initial abundance. We first try to understand the line ratios using a classical analysis. We then move on to using interpretable machine learning, namely Shapley Additive Explanations (SHAP), to understand the higher order dependencies of the ratios over the entire parameter grid. Lastly we use the Uniform Manifold Approximation and Projection technique (UMAP) as a reduction method to create intuitive groupings of models. Results. We find that the parameter space is well covered by the line ratios, allowing us to investigate all input parameters. SHAP analysis shows that the temperature and density are the most important features, but the carbon and oxygen abundances are important in parts of the parameter space. Lastly, we find that we can group different types of ratios using UMAP. Conclusions. We show the chosen ratios are mostly sensitive to changes in the carbon initial abundance, together with the temperature and density. Especially the CN/HCN and HNC/HCN ratio are shown to be sensitive to the initial carbon abundance, making them excellent probes for this parameter. Out of the ratios, only CS/SO shows a sensitivity to the oxygen abundance.
The Rashomon effect describes the observation that in machine learning (ML) multiple models often achieve similar predictive performance while explaining the underlying relationships in different ways. This observation holds even for intrinsically interpretable models, such as Generalized Additive Models (GAMs), which offer users valuable insights into the model's behavior. Given the existence of multiple GAM configurations with similar predictive performance, a natural question is whether we can personalize these configurations based on users' needs for interpretability. In our study, we developed an approach to personalize models based on contextual bandits. In an online experiment with 108 users in a personalized treatment and a non-personalized control group, we found that personalization led to individualized rather than one-size-fits-all configurations. Despite these individual adjustments, the interpretability remained high across both groups, with users reporting a strong understanding of the models. Our research offers initial insights into the potential for personalizing interpretable ML.
Attention mechanisms are widely used in artificial intelligence to enhance performance and interpretability. In this paper, we investigate their utility in modeling classical dynamical systems -- specifically, a noisy predator-prey (Lotka-Volterra) system. We train a simple linear attention model on perturbed time-series data to reconstruct system trajectories. Remarkably, the learned attention weights align with the geometric structure of the Lyapunov function: high attention corresponds to flat regions (where perturbations have small effect), and low attention aligns with steep regions (where perturbations have large effect). We further demonstrate that attention-based weighting can serve as a proxy for sensitivity analysis, capturing key phase-space properties without explicit knowledge of the system equations. These results suggest a novel use of AI-derived attention for interpretable, data-driven analysis and control of nonlinear systems. For example our framework could support future work in biological modeling of circadian rhythms, and interpretable machine learning for dynamical environments.
We present a machine-learning guided approach to predict saturation magnetization (MS) and coercivity (HC) in Fe-rich soft magnetic alloys, particularly Fe-Si-B systems. ML models trained on experimental data reveals that increasing Si and B content reduces MS from 1.81T (DFT~2.04 T) to ~1.54 T (DFT~1.56T) in Fe-Si-B, which is attributed to decreased magnetic density and structural modifications. Experimental validation of ML predicted magnetic saturation on Fe-1Si-1B (2.09T), Fe-5Si-5B (2.01T) and Fe-10Si-10B (1.54T) alloy compositions further support our findings. These trends are consistent with density functional theory (DFT) predictions, which link increased electronic disorder and band broadening to lower MS values. Experimental validation on selected alloys confirms the predictive accuracy of the ML model, with good agreement across compositions. Beyond predictive accuracy, detailed uncertainty quantification and model interpretability including through feature importance and partial dependence analysis reveals that MS is governed by a nonlinear interplay between Fe content, early transition metal ratios, and annealing temperature, while HC is more sensitive to processing conditions such as ribbon thickness and thermal treatment windows. The ML framework was further applied to Fe-Si-B/Cr/Cu/Zr/Nb alloys in a pseudo-quaternary compositional space, which shows comparable magnetic properties to NANOMET (Fe84.8Si0.5B9.4Cu0.8 P3.5C1), FINEMET (Fe73.5Si13.5B9 Cu1Nb3), NANOPERM (Fe88Zr7B4Cu1), and HITPERM (Fe44Co44Zr7B4Cu1. Our fundings demonstrate the potential of ML framework for accelerated search of high-performance, Co- and Ni-free, soft magnetic materials.
This paper proposes a novel methodology for probabilistic dynamic security assessment and enhancement of power systems that considers load and generation variability, N-2 contingencies, and uncertain cascade propagation caused by uncertain protection system behaviour. In this methodology, a database of likely operating conditions is generated via weather data, a market model and a model of operators' preventive actions. System states are sampled from this database and contingencies are applied to them to perform the security assessment. Rigorous statistical indicators are proposed to decide how many biased and unbiased samples to simulate to reach a target accuracy on the statistical error on the estimated risk from individual contingencies. Optionally, a screening of contingencies can be performed to limit the computational burden of the analysis. Finally, interpretable machine learning techniques are used to identify the root causes of the risk from critical contingencies, to ease the interpretation of the results, and to help with security enhancement. The method is demonstrated on the 73-bus reliability test system, and the scalability to large power systems (with thousands of buses) is also discussed.
Heterogeneous treatment effect (HTE) estimation is critical in medical research. It provides insights into how treatment effects vary among individuals, which can provide statistical evidence for precision medicine. While most existing methods focus on binary treatment situations, real-world applications often involve multiple interventions. However, current HTE estimation methods are primarily designed for binary comparisons and often rely on black-box models, which limit their applicability and interpretability in multi-arm settings. To address these challenges, we propose an interpretable machine learning framework for HTE estimation in multi-arm trials. Our method employs a rule-based ensemble approach consisting of rule generation, rule ensemble, and HTE estimation, ensuring both predictive accuracy and interpretability. Through extensive simulation studies and real data applications, the performance of our method was evaluated against state-of-the-art multi-arm HTE estimation approaches. The results indicate that our approach achieved lower bias and higher estimation accuracy compared with those of existing methods. Furthermore, the interpretability of our framework allows clearer insights into how covariates influence treatment effects, facilitating clinical decision making. By bridging the gap between accuracy and interpretability, our study contributes a valuable tool for multi-arm HTE estimation, supporting precision medicine.
Modeling path loss in indoor LoRaWAN technology deployments is inherently challenging due to structural obstructions, occupant density and activities, and fluctuating environmental conditions. This study proposes a two-stage approach to capture and analyze these complexities using an extensive dataset of 1,328,334 field measurements collected over six months in a single-floor office at the University of Siegen's Hoelderlinstrasse Campus, Germany. First, we implement a multiple linear regression model that includes traditional propagation metrics (distance, structural walls) and an extension with proposed environmental variables (relative humidity, temperature, carbon dioxide, particulate matter, and barometric pressure). Using analysis of variance, we demonstrate that adding these environmental factors can reduce unexplained variance by 42.32 percent. Secondly, we examine residual distributions by fitting five candidate probability distributions: Normal, Skew-Normal, Cauchy, Student's t, and Gaussian Mixture Models (GMMs) with 2 to 5 components. Our results show that a four-component Gaussian Mixture Model captures the residual heterogeneity of indoor signal propagation most accurately, significantly outperforming single-distribution approaches. Given the push toward ultra-reliable, context-aware communications in 6G networks, our analysis shows that environment-aware modeling can substantially improve LoRaWAN network design in dynamic indoor IoT deployments.
Machine learning research in GNSS radio frequency interference (RFI) detection often lacks a clear empirical justification for the choice of deep learning architectures over simpler machine learning approaches. In this work, we argue for a change in research direction-from developing ever more complex deep learning models to carefully assessing their real-world effectiveness in comparison to interpretable and lightweight machine learning baselines. Our findings reveal that state-of-the-art deep learning models frequently fail to outperform simple, well-engineered machine learning methods in the context of GNSS RFI detection. Leveraging a unique large-scale dataset collected by the Swiss Air Force and Swiss Air-Rescue (Rega), and preprocessed by Swiss Air Navigation Services Ltd. (Skyguide), we demonstrate that a simple baseline model achieves 91\% accuracy in detecting GNSS RFI, outperforming more complex deep learning counterparts. These results highlight the effectiveness of pragmatic solutions and offer valuable insights to guide future research in this critical application domain.
Machine learning is increasingly transforming various scientific fields, enabled by advancements in computational power and access to large data sets from experiments and simulations. As artificial intelligence (AI) continues to grow in capability, these algorithms will enable many scientific discoveries beyond human capabilities. Since the primary goal of science is to understand the world around us, fully leveraging machine learning in scientific discovery requires models that are interpretable -- allowing experts to comprehend the concepts underlying machine-learned predictions. Successful interpretations increase trust in black-box methods, help reduce errors, allow for the improvement of the underlying models, enhance human-AI collaboration, and ultimately enable fully automated scientific discoveries that remain understandable to human scientists. This review examines the role of interpretability in machine learning applied to physics. We categorize different aspects of interpretability, discuss machine learning models in terms of both interpretability and performance, and explore the philosophical implications of interpretability in scientific inquiry. Additionally, we highlight recent advances in interpretable machine learning across many subfields of physics. By bridging boundaries between disciplines -- each with its own unique insights and challenges -- we aim to establish interpretable machine learning as a core research focus in science.
Machine learning and high-throughput experimentation have greatly accelerated the discovery of mixed metal oxide catalysts by leveraging their compositional flexibility. However, the lack of established synthesis routes for solid-state materials remains a significant challenge in inorganic chemistry. An interpretable machine learning model is therefore essential, as it provides insights into the key factors governing phase formation. Here, we focus on the formation of single-phase Fe$_2$(ZnCo)O$_4$, synthesized via a high-throughput co-precipitation method. We combined a kernel classification model with a novel application of global SHAP analysis to pinpoint the experimental features most critical to single phase synthesizability by interpreting the contributions of each feature. Global SHAP analysis reveals that precursor and precipitating agent contributions to single-phase spinel formation align closely with established crystal growth theories. These results not only underscore the importance of interpretable machine learning in refining synthesis protocols but also establish a framework for data-informed experimental design in inorganic synthesis.
Body Dysmorphic Disorder (BDD) is a highly prevalent and frequently underdiagnosed condition characterized by persistent, intrusive preoccupations with perceived defects in physical appearance. In this extended analysis, we employ multiple machine learning approaches to predict treatment outcomes -- specifically treatment response and remission -- with an emphasis on interpretability to ensure clinical relevance and utility. Across the various models investigated, treatment credibility emerged as the most potent predictor, surpassing traditional markers such as baseline symptom severity or comorbid conditions. Notably, while simpler models (e.g., logistic regression and support vector machines) achieved competitive predictive performance, decision tree analyses provided unique insights by revealing clinically interpretable threshold values in credibility scores. These thresholds can serve as practical guideposts for clinicians when tailoring interventions or allocating treatment resources. We further contextualize our findings within the broader literature on BDD, addressing technology-based therapeutics, digital interventions, and the psychosocial determinants of treatment engagement. An extensive array of references situates our results within current research on BDD prevalence, suicidality risks, and digital innovation. Our work underscores the potential of integrating rigorous statistical methodologies with transparent machine learning models. By systematically identifying modifiable predictors -- such as treatment credibility -- we propose a pathway toward more targeted, personalized, and ultimately efficacious interventions for individuals with BDD.
Extreme weather events are increasing in frequency and intensity due to climate change. This, in turn, is exacting a significant toll in communities worldwide. While prediction skills are increasing with advances in numerical weather prediction and artificial intelligence tools, extreme weather still present challenges. More specifically, identifying the precursors of such extreme weather events and how these precursors may evolve under climate change remain unclear. In this paper, we propose to use post-hoc interpretability methods to construct relevance weather maps that show the key extreme-weather precursors identified by deep learning models. We then compare this machine view with existing domain knowledge to understand whether deep learning models identified patterns in data that may enrich our understanding of extreme-weather precursors. We finally bin these relevant maps into different multi-year time periods to understand the role that climate change is having on these precursors. The experiments are carried out on Indochina heatwaves, but the methodology can be readily extended to other extreme weather events worldwide.
Mental health issues among college students have reached critical levels, significantly impacting academic performance and overall wellbeing. Predicting and understanding mental health status among college students is challenging due to three main factors: the necessity for large-scale longitudinal datasets, the prevalence of black-box machine learning models lacking transparency, and the tendency of existing approaches to provide aggregated insights at the population level rather than individualized understanding. To tackle these challenges, this paper presents I-HOPE, the first Interpretable Hierarchical mOdel for Personalized mEntal health prediction. I-HOPE is a two-stage hierarchical model that connects raw behavioral features to mental health status through five defined behavioral categories as interaction labels. We evaluate I-HOPE on the College Experience Study, the longest longitudinal mobile sensing dataset. This dataset spans five years and captures data from both pre-pandemic periods and the COVID-19 pandemic. I-HOPE achieves a prediction accuracy of 91%, significantly surpassing the 60-70% accuracy of baseline methods. In addition, I-HOPE distills complex patterns into interpretable and individualized insights, enabling the future development of tailored interventions and improving mental health support. The code is available at https://github.com/roycmeghna/I-HOPE.
Diverse usage patterns induce complex and variable aging behaviors in lithium-ion batteries, complicating accurate health diagnosis and prognosis. Separate diagnostic cycles are often used to untangle the battery's current state of health from prior complex aging patterns. However, these same diagnostic cycles alter the battery's degradation trajectory, are time-intensive, and cannot be practically performed in onboard applications. In this work, we leverage portions of operational measurements in combination with an interpretable machine learning model to enable rapid, onboard battery health diagnostics and prognostics without offline diagnostic testing and the requirement of historical data. We integrate mechanistic constraints within an encoder-decoder architecture to extract electrode states in a physically interpretable latent space and enable improved reconstruction of the degradation path. The health diagnosis model framework can be flexibly applied across diverse application interests with slight fine-tuning. We demonstrate the versatility of this model framework by applying it to three battery-cycling datasets consisting of 422 cells under different operating conditions, highlighting the utility of an interpretable diagnostic-free, onboard battery diagnosis and prognosis model.
We introduce Frank, a human-in-the-loop system for co-evolutionary hybrid decision-making aiding the user to label records from an un-labeled dataset. Frank employs incremental learning to ``evolve'' in parallel with the user's decisions, by training an interpretable machine learning model on the records labeled by the user. Furthermore, Frank advances state-of-the-art approaches by offering inconsistency controls, explanations, fairness checks, and bad-faith safeguards simultaneously. We evaluate our proposal by simulating the users' behavior with various levels of expertise and reliance on Frank's suggestions. The experiments show that Frank's intervention leads to improvements in the accuracy and the fairness of the decisions.
This study bridges the knowledge gap on how personal factors affect building occupants' responses in active shooter situations by applying interpretable machine learning methods to data from 107 participants. The personal factors studied are training methods, prior training experience, sense of direction, and gender. The response performance measurements consist of decisions (run, hide, multiple), vulnerability (corresponding to the time a participant is visible to a shooter), and pre-evacuation time. The results indicate that the propensity to run significantly determines overall response strategies, overshadowing vulnerability, and pre-evacuation time. The training method is a critical factor where VR-based training leads to better responses than video-based training. A better sense of direction and previous training experience are correlated with a greater propensity to run and less vulnerability. Gender slightly influences decisions and vulnerability but significantly impacts pre-evacuation time, with females evacuating slower, potentially due to higher risk perception. This study underscores the importance of personal factors in shaping responses to active shooter incidents.
Decision tree optimization is fundamental to interpretable machine learning. The most popular approach is to greedily search for the best feature at every decision point, which is fast but provably suboptimal. Recent approaches find the global optimum using branch and bound with dynamic programming, showing substantial improvements in accuracy and sparsity at great cost to scalability. An ideal solution would have the accuracy of an optimal method and the scalability of a greedy method. We introduce a family of algorithms called SPLIT (SParse Lookahead for Interpretable Trees) that moves us significantly forward in achieving this ideal balance. We demonstrate that not all sub-problems need to be solved to optimality to find high quality trees; greediness suffices near the leaves. Since each depth adds an exponential number of possible trees, this change makes our algorithms orders of magnitude faster than existing optimal methods, with negligible loss in performance. We extend this algorithm to allow scalable computation of sets of near-optimal trees (i.e., the Rashomon set).
The removal of leaked radioactive iodine isotopes in humid environments holds significant importance in nuclear waste management and nuclear accident mitigation. In this study, high-throughput computational screening and machine learning were combined to reveal the iodine capture performance of 1816 metal-organic framework (MOF) materials under humid air conditions. Firstly, the relationship between the structural characteristics of MOFs and their adsorption properties was explored, with the aim of identifying the optimal structural parameters for iodine capture. Subsequently, two machine learning regression algorithms - Random Forest and CatBoost, were employed to predict the iodine adsorption capabilities of MOFs. In addition to 6 structural features, 25 molecular features and 8 chemical features were incorporated to enhance the prediction accuracy of the machine learning algorithms. Feature importance was assessed to determine the relative influence of various features on iodine adsorption performance, in which the Henry's coefficient and heat of adsorption to iodine were found the two most crucial chemical factors. Furthermore, four types of molecular fingerprints were introduced for providing comprehensive and detailed structural information of MOF materials. The top 20 most significant MACCS molecular fingerprints were picked out, revealing that the presence of six-membered ring structures and nitrogen atoms in the MOFs were the key structural factors that enhanced iodine adsorption, followed by the existence of oxygen atoms. This work combined high-throughput computation, machine learning, and molecular fingerprints to comprehensively elucidate the multifaceted factors influencing the iodine adsorption performance of MOFs, offering profound insightful guidelines for screening and structural design of advanced MOF materials.
Solar flares are defined as outbursts on the surface of the Sun. They occur when energy accumulated in magnetic fields enclosing solar active regions (ARs) is abruptly expelled. Solar flares and associated coronal mass ejections are sources of space weather that adversely impact devices at or near Earth, including the obstruction of high-frequency radio waves utilized for communication and the deterioration of power grid operations. Tracking and delivering early and precise predictions of solar flares is essential for readiness and catastrophe risk mitigation. This paper employs the random forest (RF) model to address the binary classification task, analyzing the links between solar flares and their originating ARs with observational data gathered from 2011 to 2021 by SolarMonitor.org and the XRT flare database. We seek to identify the physical features of a source AR that significantly influence its potential to trigger >=C-class flares. We found that the features of AR_Type_Today, Hale_Class_Yesterday are the most and the least prepotent features, respectively. NoS_Difference has a remarkable effect in decision-making in both global and local interpretations.
Virus-like particles (VLPs) are valuable for vaccine development due to their immune-triggering properties. Understanding their stoichiometry, the number of protein subunits to form a VLP, is critical for vaccine optimisation. However, current experimental methods to determine stoichiometry are time-consuming and require highly purified proteins. To efficiently classify stoichiometry classes in proteins, we curate a new dataset and propose an interpretable, data-driven pipeline leveraging linear machine learning models. We also explore the impact of feature encoding on model performance and interpretability, as well as methods to identify key protein sequence features influencing classification. The evaluation of our pipeline demonstrates that it can classify stoichiometry while revealing protein features that possibly influence VLP assembly. The data and code used in this work are publicly available at https://github.com/Shef-AIRE/StoicIML.