Interpretable ML

Despite extensive research into mitigating distribution shifts, many existing algorithms yield inconsistent performance, often failing to outperform baseline Empirical Risk Minimization (ERM) across diverse scenarios and necessitating newer algorithms which can handle scenarios where existing algorithms currently underperform. Furthermore, high algorithmic complexity frequently limits interpretability and offers only an indirect means of addressing spurious correlations. We propose eXplaining to Learn (eX2L): an interpretable, explanation-based framework that decorrelates confounding features from a classifier's latent representations during training. eX2L achieves this by penalizing the similarity between Grad-CAM activation maps generated by a primary label classifier and those from a concurrently trained confounder classifier. On the rigorous Spawrious Many-to-Many Hard Challenge synthetic data benchmark, eX2L achieves an average accuracy (AA) of 82.24% +/- 3.87% and a worst-group accuracy (WGA) of 66.31% +/- 8.73%, outperforming the current state-of-the-art (SOTA) by 5.49% and 10.90%, respectively. Beyond its competitive performance, eX2L demonstrates that functional domain invariance can be enforced by explicitly decoupling label and nuisance attributes at the group level.

Clinical dietary assessment can generate detailed but high-dimensional nutrient and food-group information that is difficult to translate quickly into counselling priorities. This paper proposes an explainable unsupervised-to-supervised machine learning framework for discovering, reproducing and interpreting dietary patterns using public UK National Diet and Nutrition Survey data. Adult participants aged 19 years and above from NDNS Years 12-15 were represented using 25 energy-adjusted nutrient and food-group features. K-means, Gaussian Mixture Models and Agglomerative Clustering were compared across k = 2-8, with stability and dietetic interpretability used alongside internal validation metrics. The selected K-means k = 4 solution identified four interpretable dietary patterns: high fat/meat and sodium, higher fibre fruit-vegetable micronutrient, high free-sugar snacks and sugary drinks, and dairy/cereal calcium-rich saturated-fat. A supervised surrogate classifier reproduced held-out cluster membership with high test performance (macro-F1 = 0.963), but was interpreted only as an explanatory surrogate rather than as an independent clinical prediction model. SHAP analysis linked predictions to dietetically meaningful drivers, suggesting potential value for dietitian-in-the-loop assessment, counselling prioritisation and follow-up monitoring.

We formally introduce a class of models inspired by renormalization group (RG) theory, built on additive hierarchical expansions analogous to those appearing in functional ANOVA and mixed-effects models. Like ReLU convolutional neural networks, they are almost everywhere locally linear; unlike ReLU networks, their partition structure is explicit, interpretable, and easy to modify or constrain. In these models, one defines a multidimensional lattice partition of the input space and uses it to scaffold variations in regression parameters. Each dimension of the lattice corresponds to an attribute by which the statistics of the problem may vary. The parameters are themselves expressed in the form of an expansion, where each term captures variations relative to a lower (coarser) interaction scale. These models admit multiple equivalent interpretations: as piecewise GLMs, as hierarchical mixed-effects regressions, or as regression trees with structured parameter sharing. Since RG motivates the design of these models, we use techniques from statistical physics -- specifically replica analysis -- to study their generalization properties. Specifically, we analyze the behavior of the Watanabe-Akaike Information Criterion (WAIC) as a proxy for generalization loss. This analysis yields two practical results: (i) guidance on the lattice design as a function of dataset size and predictor dimensionality; and (ii) a principled scaling law for the regularization prior when adding higher-order terms to the expansion so that one can increase model complexity without an expected increase in generalization loss. We evaluate the methodology on public datasets and find performance competitive against both blackbox methods and other intrinsically interpretable approaches.

Automated mental health prediction using textual data has shown promising results with deep learning and large language models. However, deploying these models in high-stakes real-world settings remains challenging, as existing approaches largely rely on semantic representations and often produce overconfident predictions under ambiguous, noisy, or shifted data. Moreover, most methods lack reliable uncertainty estimation, undermining trust in risk-sensitive mental health applications. To address these limitations, we formulate the task as a multi-view learning problem that integrates semantic information from encoder-only models with higher-level reasoning information from decoder-only models, where reasoning-aware representations and uncertainty modeling are obtained in a trustworthy manner. To ensure reliable fusion, we adopt an evidential learning framework based on Subjective Logic to explicitly model uncertainty and introduce an evidential fusion strategy that balances complementary views while discounting unreliable evidence. Benchmarking on three real-world datasets, Dreaddit, SDCNL, and DepSeverity, reports accuracies of 0.835, 0.731, and 0.751, respectively, demonstrating its potential for reliable mental health prediction. Additional experiments on robustness to noise and case studies for interpretability confirm that our proposed framework not only improves predictive performance but also provides trustworthy uncertainty estimates and human-understandable reasoning signals, making it suitable for risk-sensitive applications in mental health assessment.

Agentic data science (ADS) systems are rapidly improving their capability to autonomously analyze, fit, and interpret data, potentially moving towards a future where agents conduct the vast majority of data-science work. However, current ADS systems use statistical tools designed to be interpretable by humans, rather than interpretable by agents. To address this, we introduce Agentic-imodels, an agentic autoresearch loop that evolves data-science tools designed to be interpretable by agents. Specifically, it develops a library of scikit-learn-compatible regressors for tabular data that are optimized for both predictive performance and a novel LLM-based interpretability metric. The metric measures a suite of LLM-graded tests that probe whether a fitted model's string representation is "simulatable" by an LLM, i.e. whether the LLM can answer questions about the model's behavior by reading its string output alone. We find that the evolved models jointly improve predictive performance and agent-facing interpretability, generalizing to new datasets and new interpretability tests. Furthermore, these evolved models improve downstream end-to-end ADS, increasing performance for Copilot CLI, Claude Code, and Codex on the BLADE benchmark by up to 73%

The proliferation of large-scale and structurally complex data has spurred the integration of machine learning methods into statistical modeling. Recurrent neural networks (RNNs), a foundational class of models for time-dependent data, can be viewed as nonlinear extensions of classical autoregressive moving average models. Despite their flexibility and empirical success in machine learning, RNNs often suffer from limited interpretability and slow training, which hinders their use in statistics. This paper proposes the Parallelized RNN (ParaRNN), a novel model composed of multiple small recurrent units. ParaRNN admits an additive representation that decouples recurrent dynamics into interpretable components, whose behavior can be characterized through recurrence features. This interpretability enables its applications in nonparametric regression for time-dependent data, while the design also allows efficient parallelization. The approximation capacity and non-asymptotic prediction error bounds in a nonparametric regression setting are established for ParaRNN. Empirical results on three sequential modeling tasks further demonstrate that ParaRNN achieves performance comparable to vanilla RNNs while offering improved interpretability and efficiency.

Spectral-based machine learning models have been increasingly deployed in chemometrics and spectroscopy, where predictive accuracy is as important as explainability. Current employed eXplainable Artificial Intelligence (XAI) methods are largely adapted from tabular or generic multivariate domains, assigning relevance to isolated spectral variables rather than to the chemically meaningful spectral zones. Widely adopted tools such as SHapley Additive exPlanations (SHAP), Permutation Feature Importance (PFI), and Variable Importance in Projection scores (VIP) were not designed for the physical continuity and high collinearity of spectral data, and their variable-level outputs require post-hoc aggregation to recover zone-level information. This study introduces the Spectral Model eXplainer (SMX), a post-hoc, global, model-agnostic XAI framework that explains spectral classifiers through expert-informed spectral zones. SMX summarizes each zone via PCA, defines quantile-based logical predicates, estimates predicate relevance with perturbation in stochastic subsamples, and aggregates bag-wise rankings in a directed weighted graph summarized by Local Reaching Centrality. A key component is threshold spectrum reconstruction, which back-projects predicate boundaries to the original spectral domain in natural measurement units, enabling direct visual comparison with measured spectra. The method was evaluated on eight real spectral datasets (six based on X-ray Fluorescence--XRF and two based on Gamma-ray Spectrometry) and one synthetic benchmark with known gr

Risk scores are an interpretable and actionable class of machine learning models with applications in medicine, insurance, and risk management. Unlike most computational methods, risk scores are designed to be computed by a human by attributing points to a data sample based on a limited set of criteria. The most common approaches for generating risk scores use linear regressions to estimate the effect of selected variables. We propose a simple and effective approach towards building compact and predictive risk scores. We provide an algorithm based on gradient boosting that is capable of modeling nonlinear effects, along with a C++ implementation with Python and R bindings. Through extensive empirical evaluation on twelve tabular datasets spanning regression, classification, and time-to-event tasks, we show that our method achieves competitive predictive performance while producing substantially more compact scores than regression-based alternatives, with 60% fewer rules for classification tasks and 16% fewer rules for time-to-event tasks on average, compared to AutoScore.

Recent advances in large language models (LLMs) have led to the development of AI-powered tutoring systems that provide interactive support via dialogue. To enable these tutoring systems to provide personalized support, it is essential to assess student performance at each turn, motivating knowledge tracing (KT) in dialogue settings. However, existing dialogue-based KT approaches often ignore question difficulty modeling and rely on opaque latent representations from LLMs, hindering accurate and interpretable prediction. In this work, we propose an interpretable difficulty-aware conversational KT framework built upon LLMs, which explicitly models students' abilities and the difficulty of tutor-posed tasks at each turn. The framework incorporates the original textual question and the next tutor-posed task to estimate the student's knowledge state and the difficulty of the upcoming turn. Furthermore, it integrates Item Response Theory to map LLM's outputs into student ability and question difficulty parameters, enabling interpretable prediction of student performance grounded in cognitive theories of learning. We evaluate the framework on two tutor-student dialogue datasets. Both quantitative and qualitative results show that our framework outperforms existing KT baselines, meanwhile generating interpretable outputs consistent with cognitive theory.

Prevailing machine-learned interatomic potential (MLIP) uncertainty-quantification methods rely on ensembles of independently trained backbones. These methods scale unfavorably with foundation-scale MLIPs, and their member-disagreement signals correlate weakly with per-molecule prediction error. Here we probe the frozen per-atom representations of a pretrained MLIP with a compact discriminative classifier, recasting MLIP uncertainty quantification as selective classification rather than error regression. The resulting method, PROBE (Post-hoc Reliability frOm Backbone Embeddings), produces a per-prediction reliability probability that monotonically tracks actual error without modification to the underlying model. Across large held-out evaluation sets and two structurally distinct MLIP architectures, PROBE outperforms ensemble disagreement as a binary reliability signal, which strengthens with the expressiveness of the backbone representation, implying a favorable scaling trajectory toward foundation-scale MLIPs. Multi-head self-attention additionally yields per-atom importance maps, providing chemically interpretable diagnostics at no additional computational cost. PROBE is post-hoc and architecture-agnostic, and is directly deployable on any MLIP that exposes per-atom representations.

The rapid spread of memes makes harmful content detection increasingly crucial, as effective identification can curb the circulation of misinformation. However, existing methods rely heavily on high-volume annotated data, which leads to substantial training costs and limited generalization. To address these challenges, we propose PrismAgent, a zero-shot, multi-agent, interpretable framework. PrismAgent conceptualizes this task as a criminal case investigation, employing four specialized agents responsible for the analysis, investigation, prosecution, and judgment stages within a structured collaborative workflow. In the first stage, the analyst agent paraphrases each meme under benevolent and malicious assumptions to probe its underlying intent. The investigator agent then retrieves supporting evidence from an unannotated dataset and constructs contextual interpretations for the meme and its variants. Next, the prosecutor agent performs three independent preliminary judgments by pairing the original meme with each of the three interpretations. Finally, the judge agent deliberates across all evidence to render a final verdict. Moreover, PrismAgent's explicit multi-stage reasoning chain makes the model inherently interpretable, as every intermediate step is explicitly explained rather than only producing a final detection result. Extensive experiments on three public datasets show that PrismAgent significantly outperforms existing zero-shot detection methods.

Accurate bandgap prediction is crucial for semiconductor applications, yet machine learning models trained on computational data often struggle to generalize to experimental bandgap measurements. Challenges related to data fidelity, domain generalization, and model interpretability remain insufficiently addressed in existing evaluation frameworks. To bridge this gap, we introduce RealMat-BaG, a benchmark for assessing model reliability under experimentally relevant conditions. We curate an open-access dataset of experimental bandgaps with aligned crystal structures and compare graph neural networks as well as classical machine learning baselines. Our framework evaluates performance across statistical and domain-based splits, examines transfer from DFT-computed to experimental bandgaps, and analyzes interpretability at both elemental-property and structural levels. Our results reveal the fundamental generalization limitations of current bandgap prediction models and establish a benchmark aligned with experimental measurements for developing more reliable learning strategies for materials discovery.

Tree ensembles provide strong classification performance but usually behave as black-box models. Post-hoc interpretability techniques such as RuleCOSI+ extract a small ruleset that approximates the ensemble, but this simplification can leave the probabilities attached to the extracted rules unreliable. In particular, RuleCOSI+ assigns empirical class probabilities to the extracted rules and repeatedly uses those rule statistics during its greedy combination and simplification procedure. We present RCProb, a probabilistic extension that uses smoothed atomic class-conditional evidence for the expensive search stages and a support-adaptive mixture with an ensemble-informed m-estimate for the final rule probabilities. The method is evaluated on 18 binary and 5 multiclass datasets using random forest (RF) and gradient boosting machine (GBM) ensembles. Relative to RuleCOSI+, the median paired log-loss reduction is 71.9% for RF and 62.5% for GBM, with both differences remaining significant after Holm correction. The number of rules decreases by 38.7% for RF and 38.5% for GBM, while the primary tests do not detect a macro-F1 difference. Confidence-ECE also decreases for both ensembles, with statistical support for RF after correction. A separate controlled experiment with dedicated calibration data shows that native RCProb probabilities are competitive with RuleCOSI+ followed by temperature scaling, although additional post-hoc calibration can still improve RCProb. The results show that probability estimation is an important part of rule extraction and not only a post-processing step.

We instruct an AI agent to construct two separate agentic AI platforms: one for autonomous training of predictive ML models for human-human and virus-human PPI, and the other for inducing explicit general rules governing human-human and virus-human PPI. The first agentic AI platform for autonomous training of predictive ML models for PPI is designed to consist of five AI agents that handle autonomous data collection, data verification, feature embedding, model design, and training and validation on three-way protein-disjoint cross-fold datasets. For human-human and human-virus PPIs, the final three-way protein-disjoint ensemble achieves an accuracy of 87.3% and 86.5%, respectively. For cross-checking and interpretability purposes, the second agentic AI platform is designed to replace ML predictions with human-readable rules derived from protein embeddings, physicochemical autocovariance descriptors, compartment annotations, pathway-domain overlap, and graph contexts. For human-human PPI, it is defined by a two-rule induction, whereas human-virus is induced by a more complex set of weighted rules. The rules induced by the second agentic platform align with the SHAP-identified features from the predictive ML models built by the first agentic platform. Taken together, our work demonstrates the agentic AI's ability to orchestrate from data planning to execution, and from rule induction to explanation in ML, opening the door to various applications.

STEM education researchers are often interested in identifying moments of students' mechanistic reasoning for deeper analysis, but have limited capacity to search through many team conversation transcripts to find segments with a high concentration of such reasoning. We offer a solution in the form of an interpretable machine learning model that outputs time-varying probabilities that individual students are engaging in acts of mechanistic reasoning, leveraging evidence from their own utterances as well as contributions from the rest of the group. Using the toolkit of intentionally-designed probabilistic models, we introduce a specific inductive bias that steers the probabilistic dynamics toward desired, domain-aligned behavior. Experiments compare trained models with and without the inductive bias components, investigating whether their presence improves the desired model behavior on transcripts involving never-before-seen students and a novel discussion context. Our results show that the inductive bias improves generalization -- supporting the claim that interpretability is built into the model for this task rather than imposed post hoc. We conclude with practical recommendations for STEM education researchers seeking to adopt the tool and for ML researchers aiming to extend the model's design. Overall, we hope this work encourages the development of mechanistically interpretable models that are understandable and controllable for both end users and model designers in STEM education research.

Machine Learning (ML) Engineering is a growing field that necessitates an increase in the rigor of ML development. It draws many ideas from software engineering and more specifically, from requirements engineering. Existing literature on ML Engineering defines quality models and Non-Functional Requirements (NFRs) specific to ML, in particular interpretability being one such NFR. However, a major challenge occurs in verifying ML NFRs, including interpretability. Although existing literature defines interpretability in terms of ML, it remains an immeasurable requirement, making it impossible to definitively confirm whether a model meets its interpretability requirement. This paper shows how ML provenance can be used to verify ML interpretability requirements. This work provides an approach for how ML engineers can save various types of model and data provenance to make the model's behavior transparent and interpretable. Saving this data forms the basis of quantifiable Functional Requirements (FRs) whose verification in turn verifies the interpretability NFR. Ultimately, this paper contributes a method to verify interpretability NFRs for ML models.

The field of machine learning is subject to an increasing interest in models that are not only accurate but also interpretable and robust, thus allowing their end users to understand and trust AI systems. This paper presents a novel method for learning a set of optimal quantile regression trees. The advantages of this method are that (1) it provides predictions about the complete conditional distribution of a target variable without prior assumptions on this distribution; (2) it provides predictions that are interpretable; (3) it learns a set of optimal quantile regression trees without compromising algorithmic efficiency compared to learning a single tree.

Linear models are widely used in computational neuroimaging to identify biomarkers associated with brain pathologies. However, interpreting the learned weights remains challenging, as they do not always yield clinically meaningful insights. This difficulty arises in part from the inherent correlation between brain regions, which causes linear weights to reflect shared rather than region-specific contributions. In particular, some groups of regions, including homologous structures in the left and right hemispheres, are known to exhibit strong anatomical correlations. In this work, we leverage this prior neuroanatomical knowledge to introduce a whitening approach applied to groups of regions with known shared variance, designed to disentangle overlapping information across correlated brain measures. We additionally propose a regularized variant that allows controlled tuning of the degree of decorrelation. We evaluate this method using region-of-interest features in two psychiatric classification tasks, distinguishing individuals with bipolar disorder or schizophrenia from healthy controls. Importantly, unlike PCA or ICA which use whitening as a dimensionality reduction step, our approach decorrelates anatomically informed pairs of neuroanatomical regions while retaining the full input signal, making it specifically suited for feature interpretation rather than feature selection. Our findings demonstrate that whitening improves the interpretability of model weights while preserving predictive performance, providing a robust framework for linking linear model outputs to neurobiological mechanisms.

Artificial Intelligence (AI) weather models are improving rapidly, and their forecasts are already competitive with long-established traditional Numerical Weather Prediction (NWP). To build confidence in this new methodology, it is critical that we understand how these predictions are generated. This is a huge challenge as these AI weather models remain largely black boxes. In other areas of Machine Learning (ML), mechanistic interpretability has emerged as a framework for understanding ML predictions by analysing the building blocks responsible for them. Here we present an open-source, highly adaptable tool which incorporates concepts from mechanistic interpretability. The tool organises internal latent representations from the model processor and allows for initial analyses, including cosine similarity and Principal Component Analysis (PCA), enabling the user to identify directions in latent space potentially associated with meteorological features. Applying our tool to the graph neural network GraphCast, we present preliminary case studies for mid-latitude synoptic-scale waves and specific humidity. These demonstrate the tool's ability to identify linear combinations of latent channels that appear to correspond to interpretable features.

Timely and interpretable early warning of sepsis remains a major clinical challenge due to the complex temporal dynamics of physiological deterioration. Traditional data-driven models often provide accurate yet opaque predictions, limiting physicians' confidence and clinical applicability. To address this limitation, we propose a Large Language Model (LLM)-guided temporal simulation framework that explicitly models physiological trajectories prior to disease onset for clinically interpretable prediction. The framework consists of a spatiotemporal feature extraction module that captures dynamic dependencies among multivariate vital signs, a Medical Prompt-as-Prefix module that embeds clinical reasoning cues into LLMs, and an agent-based post-processing component that constrains predictions within physiologically plausible ranges. By first simulating the evolution of key physiological indicators and then classifying sepsis onset, our model offers transparent prediction mechanisms that align with clinical judgment. Evaluated on the MIMIC-IV and eICU databases, the proposed method achieves superior AUC scores (0.861-0.903) across 24-4-hour pre-onset prediction tasks, outperforming conventional deep learning and rule-based approaches. More importantly, it provides interpretable trajectories and risk trends that can assist clinicians in early intervention and personalized decision-making in intensive care environments.

Reliable biomedical and clinical retrieval requires more than strong ranking performance: it requires a practical way to find systematic model failures and curate the training evidence needed to correct them. Late-interaction models such as ColBERT provide a first solution thanks to the interpretable token-level interaction scores they expose between document and query tokens. Yet this interpretability is shallow: it explains a particular document--query pairwise score, but does not reveal whether the model has learned a clinical concept in a stable, reusable, and context-sensitive way across diverse expressions. As a result, these scores provide limited support for diagnosing misunderstandings, identifying irreasonably distant biomedical concepts, or deciding what additional data or feedback is needed to address this. In this short position paper, we propose Diagnosable ColBERT, a framework that aligns ColBERT token embeddings to a reference latent space grounded in clinical knowledge and expert-provided conceptual similarity constraints. This alignment turns document encodings into inspectable evidence of what the model appears to understand, enabling more direct error diagnosis and more principled data curation without relying on large batteries of diagnostic queries.

Generalized Additive Models (GAMs) can be used to create non-linear glass-box (i.e. explicitly interpretable) models, where the predictive function is fully observable over the complete input space. However, glass-box interpretability itself does not allow for the incorporation of expert knowledge from the modeller. In this paper, we present ParamBoost, a novel GAM whose shape functions (i.e. mappings from individual input features to the output) are learnt using a Gradient Boosting algorithm that fits cubic polynomial functions at leaf nodes. ParamBoost incorporates several constraints commonly used in parametric analysis to ensure well-refined shape functions. These constraints include: (i) continuity of the shape functions and their derivatives (up to C2); (ii) monotonicity; (iii) convexity; (iv) feature interaction constraints; and (v) model specification constraints. Empirical results show that the unconstrained ParamBoost model consistently outperforms state-of-the-art GAMs across several real-world datasets. We further demonstrate that modellers can selectively impose required constraints at a modest trade-off in predictive performance, allowing the model to be fully tailored to application-specific interpretability and parametric-analysis requirements.

Emotion plays a pivotal role in shaping negotiation outcomes, influencing trust, cooperation, and long-term relationships. Developing negotiation dialog systems that can recognize and respond strategically to emotions is, therefore, essential to create more effective human-centered interactions. Beyond generating emotionally appropriate responses, interpretability - understanding how a system generates a particular emotion-aware response, is critical for fostering reliability and building rapport. Driven by these aspects, in this work, we introduce PRISMA, an interpretable emotionally intelligent negotiation dialogue system targeting two application domains, viz. job interviews and resource allocation. To enable interpretability, we propose an Emotion-aware Negotiation Strategy-informed Chain-of-Thought (ENS-CoT) reasoning mechanism, which mimics human negotiation by perceiving, understanding, using, and managing emotions. Leveraging ENS-CoT, we curate two new datasets: JobNego (for job interview negotiation) and ResNego (for resource allocation negotiation). We then leverage these datasets to develop PRISMA by augmenting self-training with Direct Preference Optimization (DPO), guiding agents toward more accurate, interpretable, and emotionally appropriate negotiation responses. Automatic and human evaluation on JobNego and ResNego datasets demonstrate that PRISMA substantially enhances interpretability and generates appropriate emotion-aware responses, while improving overall negotiation effectiveness.

Machine learning has become integral to medical research and is increasingly applied in clinical settings to support diagnosis and decision-making; however, its effectiveness depends on access to large, diverse datasets, which are limited within single institutions. Although integrating data across institutions can address this limitation, privacy regulations and data ownership constraints hinder these efforts. Federated learning enables collaborative model training without sharing raw data; however, most methods rely on complex architectures that lack interpretability, limiting clinical applicability. Therefore, we proposed a federated RuleFit framework to construct a unified and interpretable global model for distributed environments. It integrates three components: preprocessing based on differentially private histograms to estimate shared cutoff values, enabling consistent rule definitions and reducing heterogeneity across clients; local rule generation using gradient boosting decision trees with shared cutoffs; and coefficient estimation via $\ell_1$-regularized optimization using a Federated Dual Averaging algorithm for sparse and consistent variable selection. In simulation studies, the proposed method achieved a performance comparable to that of centralized RuleFit while outperforming existing federated approaches. Real-world analysis demonstrated its ability to provide interpretable insights with competitive predictive accuracy. Therefore, the proposed framework offers a practical and effective solution for interpretable and reliable modeling in federated learning environments.

Continual learning aims to update models under distribution shift without forgetting, yet many high-stakes deployments, such as healthcare, also require interpretability. In practice, models that adapt well (e.g., deep networks) are often opaque, while models that are interpretable (e.g., decision trees) are brittle under shift, making it difficult to achieve both properties simultaneously. In response, we propose Tree of Concepts, an interpretable continual learning framework that uses a shallow decision tree to define a fixed, rule-based concept interface and trains a concept bottleneck model to predict these concepts from raw features. Continual updates act on the concept extractor and label head while keeping concept semantics stable over time, yielding explanations that do not drift across sequential updates. On multiple tabular healthcare benchmarks under continual learning protocols, our method achieves a stronger stability-plasticity trade-off than existing baselines, including replay-enhanced variants. Our results suggest that structured concept interfaces can support continual adaptation while preserving a consistent audit interface in non-stationary, high-stakes domains.

Concept Bottleneck Models (CBMs) aim to improve interpretability in Deep Learning by structuring predictions through human-understandable concepts, but they provide no way to verify whether learned concepts align with the human's intended meaning, hurting interpretability. We introduce Prototype-Grounded Concept Models (PGCMs), which ground concepts in learned visual prototypes: image parts that serve as explicit evidence for the concepts. This grounding enables direct inspection of concept semantics and supports targeted human intervention at the prototype level to correct misalignments. Empirically, PGCMs achieve similar predictive performance as state-of-the-art CBMs while substantially improving transparency, interpretability, and intervenability.

Interpretable machine learning techniques are becoming essential tools for extracting physical insights from complex quantum data. We build on recent advances in variational autoencoders to demonstrate that such models can learn physically meaningful and interpretable representations from a broad class of unlabeled quantum datasets. From raw measurement data alone, the learned representation reveals rich information about the underlying structure of quantum phase spaces. We further augment the learning pipeline with symbolic methods, enabling the discovery of compact analytical descriptors that serve as order parameters for the distinct regimes emerging in the learned representations. We demonstrate the framework on experimental Rydberg-atom snapshots, classical shadows of the cluster Ising model, and hybrid discrete-continuous fermionic data, revealing previously unreported phenomena such as a corner-ordering pattern in the Rydberg arrays. These results establish a general framework for the automated and interpretable discovery of physical laws from diverse quantum datasets. All methods are available through qdisc, an open-source Python library designed to make these tools accessible to the broader community.

We introduce EVIL (\textbf{EV}olving \textbf{I}nterpretable algorithms with \textbf{L}LMs), an approach that uses LLM-guided evolutionary search to discover simple, interpretable algorithms for dynamical systems inference. Rather than training neural networks on large datasets, EVIL evolves pure Python/NumPy programs that perform zero-shot, in-context inference across datasets. We apply EVIL to three distinct tasks: next-event prediction in temporal point processes, rate matrix estimation for Markov jump processes, and time series imputation. In each case, a single evolved algorithm generalizes across all evaluation datasets without per-dataset training (analogous to an amortized inference model). To the best of our knowledge, this is the first work to show that LLM-guided program evolution can discover a single compact inference function for these dynamical-systems problems. Across the three domains, the discovered algorithms are often competitive with, and even outperform, state-of-the-art deep learning models while being orders of magnitudes faster, and remaining fully interpretable.

Despite the high accuracy of 'black box' deep learning models, drug discovery still relies on protein-ligand interaction principles and heuristics. To improve interpretability of protein-small molecule binding predictions, we developed the PWRules framework, which applies binding affinity data to identify privileged small molecule fragments and subsequently defines complementary pairing rules between these fragments and protein words (semantic sequence units) through an interpretability module. The resulting word-fragment rules are then ranked by the PWScore function to prioritize active compounds. Evaluations on benchmark datasets show that PWScore achieves competitive performance comparable to the physics-based model (Glide) and the deep learning model (PSICHIC) and shows broad applicability for protein targets outside the training dataset, e.g., SARS-CoV-2 main protease. Notably, PWScore captures complementary interaction information, yielding superior enrichment performance when integrated with these established methods. Structural analysis of protein-ligand complexes indicates that learned word-fragment rules are significantly enriched near ligand-binding pockets, despite training without explicit structural guidance. By extracting and applying complementary pairing rules, PWRules provides an interpretable framework for drug discovery.

We study post-training interpretability for Support Vector Machines (SVMs) built from truncated orthogonal polynomial kernels. Since the associated reproducing kernel Hilbert space is finite-dimensional and admits an explicit tensor-product orthonormal basis, the fitted decision function can be expanded exactly in intrinsic RKHS coordinates. This leads to Orthogonal Representation Contribution Analysis (ORCA), a diagnostic framework based on normalized Orthogonal Kernel Contribution (OKC) indices. These indices quantify how the squared RKHS norm of the classifier is distributed across interaction orders, total polynomial degrees, marginal coordinate effects, and pairwise contributions. The methodology is fully post-training and requires neither surrogate models nor retraining. We illustrate its diagnostic value on a synthetic double-spiral problem and on a real five-dimensional echocardiogram dataset. The results show that the proposed indices reveal structural aspects of model complexity that are not captured by predictive accuracy alone.