Machine learning inference pipelines commonly encountered in data science and industries often require real-time responsiveness due to their user-facing nature. However, meeting this requirement becomes particularly challenging when certain input features require aggregating a large volume of data online. Recent literature on interpretable machine learning reveals that most machine learning models exhibit a notable degree of resilience to variations in input. This suggests that machine learning models can effectively accommodate approximate input features with minimal discernible impact on accuracy. In this paper, we introduce Biathlon, a novel ML serving system that leverages the inherent resilience of models and determines the optimal degree of approximation for each aggregation feature. This approach enables maximum speedup while ensuring a guaranteed bound on accuracy loss. We evaluate Biathlon on real pipelines from both industry applications and data science competitions, demonstrating its ability to meet real-time latency requirements by achieving 5.3x to 16.6x speedup with almost no accuracy loss.
In response to the COVID-19 pandemic, the integration of interpretable machine learning techniques has garnered significant attention, offering transparent and understandable insights crucial for informed clinical decision making. This literature review delves into the applications of interpretable machine learning in predicting the prognosis of respiratory diseases, particularly focusing on COVID-19 and its implications for future research and clinical practice. We reviewed various machine learning models that are not only capable of incorporating existing clinical domain knowledge but also have the learning capability to explore new information from the data. These models and experiences not only aid in managing the current crisis but also hold promise for addressing future disease outbreaks. By harnessing interpretable machine learning, healthcare systems can enhance their preparedness and response capabilities, thereby improving patient outcomes and mitigating the impact of respiratory diseases in the years to come.
Neural ranking models have become increasingly popular for real-world search and recommendation systems in recent years. Unlike their tree-based counterparts, neural models are much less interpretable. That is, it is very difficult to understand their inner workings and answer questions like how do they make their ranking decisions? or what document features do they find important? This is particularly disadvantageous since interpretability is highly important for real-world systems. In this work, we explore feature selection for neural learning-to-rank (LTR). In particular, we investigate six widely-used methods from the field of interpretable machine learning (ML) and introduce our own modification, to select the input features that are most important to the ranking behavior. To understand whether these methods are useful for practitioners, we further study whether they contribute to efficiency enhancement. Our experimental results reveal a large feature redundancy in several LTR benchmarks: the local selection method TabNet can achieve optimal ranking performance with less than 10 features; the global methods, particularly our G-L2X, require slightly more selected features, but exhibit higher potential in improving efficiency. We hope that our analysis of these feature selection methods will bring the fields of interpretable ML and LTR closer together.
With the rise of Large Language Models (LLMs), the novel metric "Brainscore" emerged as a means to evaluate the functional similarity between LLMs and human brain/neural systems. Our efforts were dedicated to mining the meaning of the novel score by constructing topological features derived from both human fMRI data involving 190 subjects, and 39 LLMs plus their untrained counterparts. Subsequently, we trained 36 Linear Regression Models and conducted thorough statistical analyses to discern reliable and valid features from our constructed ones. Our findings reveal distinctive feature combinations conducive to interpreting existing brainscores across various brain regions of interest (ROIs) and hemispheres, thereby significantly contributing to advancing interpretable machine learning (iML) studies. The study is enriched by our further discussions and analyses concerning existing brainscores. To our knowledge, this study represents the first attempt to comprehend the novel metric brainscore within this interdisciplinary domain.
This thesis aims to study some of the mathematical challenges that arise in the analysis of statistical sequential decision-making algorithms for postoperative patients follow-up. Stochastic bandits (multiarmed, contextual) model the learning of a sequence of actions (policy) by an agent in an uncertain environment in order to maximise observed rewards. To learn optimal policies, bandit algorithms have to balance the exploitation of current knowledge and the exploration of uncertain actions. Such algorithms have largely been studied and deployed in industrial applications with large datasets, low-risk decisions and clear modelling assumptions, such as clickthrough rate maximisation in online advertising. By contrast, digital health recommendations call for a whole new paradigm of small samples, risk-averse agents and complex, nonparametric modelling. To this end, we developed new safe, anytime-valid concentration bounds, (Bregman, empirical Chernoff), introduced a new framework for risk-aware contextual bandits (with elicitable risk measures) and analysed a novel class of nonparametric bandit algorithms under weak assumptions (Dirichlet sampling). In addition to the theoretical guarantees, these results are supported by in-depth empirical evidence. Finally, as a first step towards personalised postoperative follow-up recommendations, we developed with medical doctors and surgeons an interpretable machine learning model to predict the long-term weight trajectories of patients after bariatric surgery.
Mathematical equations have been unreasonably effective in describing complex natural phenomena across various scientific disciplines. However, discovering such insightful equations from data presents significant challenges due to the necessity of navigating extremely large combinatorial hypothesis spaces. Current methods of equation discovery, commonly known as symbolic regression techniques, largely focus on extracting equations from data alone, often neglecting the domain-specific prior knowledge that scientists typically depend on. They also employ limited representations such as expression trees, constraining the search space and expressiveness of equations. To bridge this gap, we introduce LLM-SR, a novel approach that leverages the extensive scientific knowledge and robust code generation capabilities of Large Language Models (LLMs) to discover scientific equations from data. Specifically, LLM-SR treats equations as programs with mathematical operators and combines LLMs' scientific priors with evolutionary search over equation programs. The LLM iteratively proposes new equation skeleton hypotheses, drawing from its domain knowledge, which are then optimized against data to estimate parameters. We evaluate LLM-SR on four benchmark problems across diverse scientific domains (e.g., physics, biology), which we carefully designed to simulate the discovery process and prevent LLM recitation. Our results demonstrate that LLM-SR discovers physically accurate equations that significantly outperform state-of-the-art symbolic regression baselines, particularly in out-of-domain test settings. We also show that LLM-SR's incorporation of scientific priors enables more efficient equation space exploration than the baselines. Code and data are available: https://github.com/deep-symbolic-mathematics/LLM-SR
Interpretable machine learning has emerged as central in leveraging artificial intelligence within high-stakes domains such as healthcare, where understanding the rationale behind model predictions is as critical as achieving high predictive accuracy. In this context, feature selection assumes a pivotal role in enhancing model interpretability by identifying the most important input features in black-box models. While random forests are frequently used in biomedicine for their remarkable performance on tabular datasets, the accuracy gained from aggregating decision trees comes at the expense of interpretability. Consequently, feature selection for enhancing interpretability in random forests has been extensively explored in supervised settings. However, its investigation in the unsupervised regime remains notably limited. To address this gap, the study introduces novel methods to construct feature graphs from unsupervised random forests and feature selection strategies to derive effective feature combinations from these graphs. Feature graphs are constructed for the entire dataset as well as individual clusters leveraging the parent-child node splits within the trees, such that feature centrality captures their relevance to the clustering task, while edge weights reflect the discriminating power of feature pairs. Graph-based feature selection methods are extensively evaluated on synthetic and benchmark datasets both in terms of their ability to reduce dimensionality while improving clustering performance, as well as to enhance model interpretability. An application on omics data for disease subtyping identifies the top features for each cluster, showcasing the potential of the proposed approach to enhance interpretability in clustering analyses and its utility in a real-world biomedical application.
Decision Trees are prominent prediction models for interpretable Machine Learning. They have been thoroughly researched, mostly in the batch setting with a fixed labelled dataset, leading to popular algorithms such as C4.5, ID3 and CART. Unfortunately, these methods are of heuristic nature, they rely on greedy splits offering no guarantees of global optimality and often leading to unnecessarily complex and hard-to-interpret Decision Trees. Recent breakthroughs addressed this suboptimality issue in the batch setting, but no such work has considered the online setting with data arriving in a stream. To this end, we devise a new Monte Carlo Tree Search algorithm, Thompson Sampling Decision Trees (TSDT), able to produce optimal Decision Trees in an online setting. We analyse our algorithm and prove its almost sure convergence to the optimal tree. Furthermore, we conduct extensive experiments to validate our findings empirically. The proposed TSDT outperforms existing algorithms on several benchmarks, all while presenting the practical advantage of being tailored to the online setting.
Batteries are dynamic systems with complicated nonlinear aging, highly dependent on cell design, chemistry, manufacturing, and operational conditions. Prediction of battery cycle life and estimation of aging states is important to accelerate battery R&D, testing, and to further the understanding of how batteries degrade. Beyond testing, battery management systems rely on real-time models and onboard diagnostics and prognostics for safe operation. Estimating the state of health and remaining useful life of a battery is important to optimize performance and use resources optimally. This tutorial begins with an overview of first-principles, machine learning, and hybrid battery models. Then, a typical pipeline for the development of interpretable machine learning models is explained and showcased for cycle life prediction from laboratory testing data. We highlight the challenges of machine learning models, motivating the incorporation of physics in hybrid modeling approaches, which are needed to decipher the aging trajectory of batteries but require more data and further work on the physics of battery degradation. The tutorial closes with a discussion on generalization and further research directions.
Artificial Intelligence applications gradually move outside the safe walls of research labs and invade our daily lives. This is also true for Machine Learning methods on Knowledge Graphs, which has led to a steady increase in their application since the beginning of the 21st century. However, in many applications, users require an explanation of the Artificial Intelligences decision. This led to increased demand for Comprehensible Artificial Intelligence. Knowledge Graphs epitomize fertile soil for Comprehensible Artificial Intelligence, due to their ability to display connected data, i.e. knowledge, in a human- as well as machine-readable way. This survey gives a short history to Comprehensible Artificial Intelligence on Knowledge Graphs. Furthermore, we contribute by arguing that the concept Explainable Artificial Intelligence is overloaded and overlapping with Interpretable Machine Learning. By introducing the parent concept Comprehensible Artificial Intelligence, we provide a clear-cut distinction of both concepts while accounting for their similarities. Thus, we provide in this survey a case for Comprehensible Artificial Intelligence on Knowledge Graphs consisting of Interpretable Machine Learning on Knowledge Graphs and Explainable Artificial Intelligence on Knowledge Graphs. This leads to the introduction of a novel taxonomy for Comprehensible Artificial Intelligence on Knowledge Graphs. In addition, a comprehensive overview of the research on Comprehensible Artificial Intelligence on Knowledge Graphs is presented and put into the context of the taxonomy. Finally, research gaps in the field of Comprehensible Artificial Intelligence on Knowledge Graphs are identified for future research.
We propose a novel architecture and method of explainable classification with Concept Bottleneck Models (CBMs). While SOTA approaches to Image Classification task work as a black box, there is a growing demand for models that would provide interpreted results. Such a models often learn to predict the distribution over class labels using additional description of this target instances, called concepts. However, existing Bottleneck methods have a number of limitations: their accuracy is lower than that of a standard model and CBMs require an additional set of concepts to leverage. We provide a framework for creating Concept Bottleneck Model from pre-trained multi-modal encoder and new CLIP-like architectures. By introducing a new type of layers known as Concept Bottleneck Layers, we outline three methods for training them: with $\ell_1$-loss, contrastive loss and loss function based on Gumbel-Softmax distribution (Sparse-CBM), while final FC layer is still trained with Cross-Entropy. We show a significant increase in accuracy using sparse hidden layers in CLIP-based bottleneck models. Which means that sparse representation of concepts activation vector is meaningful in Concept Bottleneck Models. Moreover, with our Concept Matrix Search algorithm we can improve CLIP predictions on complex datasets without any additional training or fine-tuning. The code is available at: https://github.com/Andron00e/SparseCBM.
With the rise of machine learning, hyperspectral image (HSI) unmixing problems have been tackled using learning-based methods. However, physically meaningful unmixing results are not guaranteed without proper guidance. In this work, we propose an unsupervised framework inspired by deep image prior (DIP) that can be used for both linear and nonlinear blind unmixing models. The framework consists of three modules: 1) an Endmember estimation module using DIP (EDIP); 2) an Abundance estimation module using DIP (ADIP); and 3) a mixing module (MM). EDIP and ADIP modules generate endmembers and abundances, respectively, while MM produces a reconstruction of the HSI observations based on the postulated unmixing model. We introduce a composite loss function that applies to both linear and nonlinear unmixing models to generate meaningful unmixing results. In addition, we propose an adaptive loss weight strategy for better unmixing results in nonlinear mixing scenarios. The proposed methods outperform state-of-the-art unmixing algorithms in extensive experiments conducted on both synthetic and real datasets.
Advanced machine learning models have recently achieved high predictive accuracy for weather and climate prediction. However, these complex models often lack inherent transparency and interpretability, acting as "black boxes" that impede user trust and hinder further model improvements. As such, interpretable machine learning techniques have become crucial in enhancing the credibility and utility of weather and climate modeling. In this survey, we review current interpretable machine learning approaches applied to meteorological predictions. We categorize methods into two major paradigms: 1) Post-hoc interpretability techniques that explain pre-trained models, such as perturbation-based, game theory based, and gradient-based attribution methods. 2) Designing inherently interpretable models from scratch using architectures like tree ensembles and explainable neural networks. We summarize how each technique provides insights into the predictions, uncovering novel meteorological relationships captured by machine learning. Lastly, we discuss research challenges around achieving deeper mechanistic interpretations aligned with physical principles, developing standardized evaluation benchmarks, integrating interpretability into iterative model development workflows, and providing explainability for large foundation models.
The ability to simulate realistic networks based on empirical data is an important task across scientific disciplines, from epidemiology to computer science. Often simulation approaches involve selecting a suitable network generative model such as Erd\"os-R\'enyi or small-world. However, few tools are available to quantify if a particular generative model is suitable for capturing a given network structure or organization. We utilize advances in interpretable machine learning to classify simulated networks by our generative models based on various network attributes, using both primary features and their interactions. Our study underscores the significance of specific network features and their interactions in distinguishing generative models, comprehending complex network structures, and the formation of real-world networks.
Vector Symbolic Architectures (VSAs) have emerged as a novel framework for enabling interpretable machine learning algorithms equipped with the ability to reason and explain their decision processes. The basic idea is to represent discrete information through high dimensional random vectors. Complex data structures can be built up with operations over vectors such as the "binding" operation involving element-wise vector multiplication, which associates data together. The reverse task of decomposing the associated elements is a combinatorially hard task, with an exponentially large search space. The main algorithm for performing this search is the resonator network, inspired by Hopfield network-based memory search operations. In this work, we introduce a new variant of the resonator network, based on self-attention based update rules in the iterative search problem. This update rule, based on the Hopfield network with log-sum-exp energy function and norm-bounded states, is shown to substantially improve the performance and rate of convergence. As a result, our algorithm enables a larger capacity for associative memory, enabling applications in many tasks like perception based pattern recognition, scene decomposition, and object reasoning. We substantiate our algorithm with a thorough evaluation and comparisons to baselines.
The recently developed Prior-Data Fitted Networks (PFNs) have shown very promising results for applications in low-data regimes. The TabPFN model, a special case of PFNs for tabular data, is able to achieve state-of-the-art performance on a variety of classification tasks while producing posterior predictive distributions in mere seconds by in-context learning without the need for learning parameters or hyperparameter tuning. This makes TabPFN a very attractive option for a wide range of domain applications. However, a major drawback of the method is its lack of interpretability. Therefore, we propose several adaptations of popular interpretability methods that we specifically design for TabPFN. By taking advantage of the unique properties of the model, our adaptations allow for more efficient computations than existing implementations. In particular, we show how in-context learning facilitates the estimation of Shapley values by avoiding approximate retraining and enables the use of Leave-One-Covariate-Out (LOCO) even when working with large-scale Transformers. In addition, we demonstrate how data valuation methods can be used to address scalability challenges of TabPFN. Our proposed methods are implemented in a package tabpfn_iml and made available at https://github.com/david-rundel/tabpfn_iml.
With the spread and rapid advancement of black box machine learning models, the field of interpretable machine learning (IML) or explainable artificial intelligence (XAI) has become increasingly important over the last decade. This is particularly relevant for survival analysis, where the adoption of IML techniques promotes transparency, accountability and fairness in sensitive areas, such as clinical decision making processes, the development of targeted therapies, interventions or in other medical or healthcare related contexts. More specifically, explainability can uncover a survival model's potential biases and limitations and provide more mathematically sound ways to understand how and which features are influential for prediction or constitute risk factors. However, the lack of readily available IML methods may have deterred medical practitioners and policy makers in public health from leveraging the full potential of machine learning for predicting time-to-event data. We present a comprehensive review of the limited existing amount of work on IML methods for survival analysis within the context of the general IML taxonomy. In addition, we formally detail how commonly used IML methods, such as such as individual conditional expectation (ICE), partial dependence plots (PDP), accumulated local effects (ALE), different feature importance measures or Friedman's H-interaction statistics can be adapted to survival outcomes. An application of several IML methods to real data on data on under-5 year mortality of Ghanaian children from the Demographic and Health Surveys (DHS) Program serves as a tutorial or guide for researchers, on how to utilize the techniques in practice to facilitate understanding of model decisions or predictions.
Diagnosing rare diseases presents a common challenge in clinical practice, necessitating the expertise of specialists for accurate identification. The advent of machine learning offers a promising solution, while the development of such technologies is hindered by the scarcity of data on rare conditions and the demand for models that are both interpretable and trustworthy in a clinical context. Interpretable AI, with its capacity for human-readable outputs, can facilitate validation by clinicians and contribute to medical education. In the current work, we focus on choroid neoplasias, the most prevalent form of eye cancer in adults, albeit rare with 5.1 per million. We built the so-far largest dataset consisting of 750 patients, incorporating three distinct imaging modalities collected from 2004 to 2022. Our work introduces a concept-based interpretable model that distinguishes between three types of choroidal tumors, integrating insights from domain experts via radiological reports. Remarkably, this model not only achieves an F1 score of 0.91, rivaling that of black-box models, but also boosts the diagnostic accuracy of junior doctors by 42%. This study highlights the significant potential of interpretable machine learning in improving the diagnosis of rare diseases, laying a groundwork for future breakthroughs in medical AI that could tackle a wider array of complex health scenarios.
Prediction of the Solar Energetic Particle (SEP) events garner increasing interest as space missions extend beyond Earth's protective magnetosphere. These events, which are, in most cases, products of magnetic reconnection-driven processes during solar flares or fast coronal-mass-ejection-driven shock waves, pose significant radiation hazards to aviation, space-based electronics, and particularly, space exploration. In this work, we utilize the recently developed dataset that combines the Solar Dynamics Observatory/Helioseismic and Magnetic Imager's (SDO/HMI) Space weather HMI Active Region Patches (SHARP) and the Solar and Heliospheric Observatory/Michelson Doppler Imager's (SoHO/MDI) Space Weather MDI Active Region Patches (SMARP). We employ a suite of machine learning strategies, including Support Vector Machines (SVM) and regression models, to evaluate the predictive potential of this new data product for a forecast of post-solar flare SEP events. Our study indicates that despite the augmented volume of data, the prediction accuracy reaches 0.7 +- 0.1, which aligns with but does not exceed these published benchmarks. A linear SVM model with training and testing configurations that mimic an operational setting (positive-negative imbalance) reveals a slight increase (+ 0.04 +- 0.05) in the accuracy of a 14-hour SEP forecast compared to previous studies. This outcome emphasizes the imperative for more sophisticated, physics-informed models to better understand the underlying processes leading to SEP events.
The NASA Planetary Data System (PDS) hosts millions of images of planets, moons, and other bodies collected throughout many missions. The ever-expanding nature of data and user engagement demands an interpretable content classification system to support scientific discovery and individual curiosity. In this paper, we leverage a prototype-based architecture to enable users to understand and validate the evidence used by a classifier trained on images from the Mars Science Laboratory (MSL) Curiosity rover mission. In addition to providing explanations, we investigate the diversity and correctness of evidence used by the content-based classifier. The work presented in this paper will be deployed on the PDS Image Atlas, replacing its non- interpretable counterpart.