In the pursuit of enhancing the efficacy and flexibility of interpretable, data-driven classification models, this work introduces a novel incorporation of user-defined preferences with Abstract Argumentation and Case-Based Reasoning (CBR). Specifically, we introduce Preference-Based Abstract Argumentation for Case-Based Reasoning (which we call AA-CBR-P), allowing users to define multiple approaches to compare cases with an ordering that specifies their preference over these comparison approaches. We prove that the model inherently follows these preferences when making predictions and show that previous abstract argumentation for case-based reasoning approaches are insufficient at expressing preferences over constituents of an argument. We then demonstrate how this can be applied to a real-world medical dataset sourced from a clinical trial evaluating differing assessment methods of patients with a primary brain tumour. We show empirically that our approach outperforms other interpretable machine learning models on this dataset.
The problem of malicious software (malware) detection and classification is a complex task, and there is no perfect approach. There is still a lot of work to be done. Unlike most other research areas, standard benchmarks are difficult to find for malware detection. This paper aims to investigate recent advances in malware detection on MacOS, Windows, iOS, Android, and Linux using deep learning (DL) by investigating DL in text and image classification, the use of pre-trained and multi-task learning models for malware detection approaches to obtain high accuracy and which the best approach if we have a standard benchmark dataset. We discuss the issues and the challenges in malware detection using DL classifiers by reviewing the effectiveness of these DL classifiers and their inability to explain their decisions and actions to DL developers presenting the need to use Explainable Machine Learning (XAI) or Interpretable Machine Learning (IML) programs. Additionally, we discuss the impact of adversarial attacks on deep learning models, negatively affecting their generalization capabilities and resulting in poor performance on unseen data. We believe there is a need to train and test the effectiveness and efficiency of the current state-of-the-art deep learning models on different malware datasets. We examine eight popular DL approaches on various datasets. This survey will help researchers develop a general understanding of malware recognition using deep learning.
Machine learning (ML) has seen significant growth in both popularity and importance. The high prediction accuracy of ML models is often achieved through complex black-box architectures that are difficult to interpret. This interpretability problem has been hindering the use of ML in fields like medicine, ecology and insurance, where an understanding of the inner workings of the model is paramount to ensure user acceptance and fairness. The need for interpretable ML models has boosted research in the field of interpretable machine learning (IML). Here we propose a novel approach for the functional decomposition of black-box predictions, which is considered a core concept of IML. The idea of our method is to replace the prediction function by a surrogate model consisting of simpler subfunctions. Similar to additive regression models, these functions provide insights into the direction and strength of the main feature contributions and their interactions. Our method is based on a novel concept termed stacked orthogonality, which ensures that the main effects capture as much functional behavior as possible and do not contain information explained by higher-order interactions. Unlike earlier functional IML approaches, it is neither affected by extrapolation nor by hidden feature interactions. To compute the subfunctions, we propose an algorithm based on neural additive modeling and an efficient post-hoc orthogonalization procedure.
Despite the usefulness of machine learning approaches for the early screening of potential breakthrough technologies, their practicality is often hindered by opaque models. To address this, we propose an interpretable machine learning approach to predicting future citation counts from patent texts using a patent-specific hierarchical attention network (PatentHAN) model. Central to this approach are (1) a patent-specific pre-trained language model, capturing the meanings of technical words in patent claims, (2) a hierarchical network structure, enabling detailed analysis at the claim level, and (3) a claim-wise self-attention mechanism, revealing pivotal claims during the screening process. A case study of 35,376 pharmaceutical patents demonstrates the effectiveness of our approach in early screening of potential breakthrough technologies while ensuring interpretability. Furthermore, we conduct additional analyses using different language models and claim types to examine the robustness of the approach. It is expected that the proposed approach will enhance expert-machine collaboration in identifying breakthrough technologies, providing new insight derived from text mining into technological value.
Local feature selection in machine learning provides instance-specific explanations by focusing on the most relevant features for each prediction, enhancing the interpretability of complex models. However, such methods tend to produce misleading explanations by encoding additional information in their selections. In this work, we attribute the problem of misleading selections by formalizing the concepts of label and feature leakage. We rigorously derive the necessary and sufficient conditions under which we can guarantee no leakage, and show existing methods do not meet these conditions. Furthermore, we propose the first local feature selection method that is proven to have no leakage called SUWR. Our experimental results indicate that SUWR is less prone to overfitting and combines state-of-the-art predictive performance with high feature-selection sparsity. Our generic and easily extendable formal approach provides a strong theoretical basis for future work on interpretability with reliable explanations.
With the increasing impact of algorithmic decision-making on human lives, the interpretability of models has become a critical issue in machine learning. Counterfactual explanation is an important method in the field of interpretable machine learning, which can not only help users understand why machine learning models make specific decisions, but also help users understand how to change these decisions. Naturally, it is an important task to study the robustness of counterfactual explanation generation algorithms to model changes. Previous literature has proposed the concept of Naturally-Occurring Model Change, which has given us a deeper understanding of robustness to model change. In this paper, we first further generalize the concept of Naturally-Occurring Model Change, proposing a more general concept of model parameter changes, Generally-Occurring Model Change, which has a wider range of applicability. We also prove the corresponding probabilistic guarantees. In addition, we consider a more specific problem, data set perturbation, and give relevant theoretical results by combining optimization theory.
In machine learning algorithm design, there exists a trade-off between the interpretability and performance of the algorithm. In general, algorithms which are simpler and easier for humans to comprehend tend to show worse performance than more complex, less transparent algorithms. For example, a random forest classifier is likely to be more accurate than a simple decision tree, but at the expense of interpretability. In this paper, we present an ensemble classifier design which classifies easier inputs using a highly-interpretable classifier (i.e., white box model), and more difficult inputs using a more powerful, but less interpretable classifier (i.e., black box model).
Machine learning has been successfully applied in developing malware detection systems, with a primary focus on accuracy, and increasing attention to reducing computational overhead and improving model interpretability. However, an important question remains underexplored: How well can machine learning-based models detect entirely new forms of malware not present in the training data? In this study, we present a machine learning-based system for detecting obfuscated malware that is not only highly accurate, lightweight and interpretable, but also capable of successfully adapting to new types of malware attacks. Our system is capable of detecting 15 malware subtypes despite being exclusively trained on one malware subtype, namely the Transponder from the Spyware family. This system was built after training 15 distinct random forest-based models, each on a different malware subtype from the CIC-MalMem-2022 dataset. These models were evaluated against the entire range of malware subtypes, including all unseen malware subtypes. To maintain the system's streamlined nature, training was confined to the top five most important features, which also enhanced interpretability. The Transponder-focused model exhibited high accuracy, exceeding 99.8%, with an average processing speed of 5.7 microseconds per file. We also illustrate how the Shapley additive explanations technique can facilitate the interpretation of the model predictions. Our research contributes to advancing malware detection methodologies, pioneering the feasibility of detecting obfuscated malware by exclusively training a model on a single or a few carefully selected malware subtypes and applying it to detect unseen subtypes.
Metamaterials with functional responses can exhibit varying properties under different conditions (e.g., wave-based responses or deformation-induced property variation). This work addresses the rapid inverse design of such metamaterials to meet target qualitative functional behaviors, a challenge due to its intractability and non-unique solutions. Unlike data-intensive and non-interpretable deep-learning-based methods, we propose the Random-forest-based Interpretable Generative Inverse Design (RIGID), a single-shot inverse design method for fast generation of metamaterial designs with on-demand functional behaviors. RIGID leverages the interpretability of a random forest-based "design$\rightarrow$response" forward model, eliminating the need for a more complex "response$\rightarrow$design" inverse model. Based on the likelihood of target satisfaction derived from the trained random forest, one can sample a desired number of design solutions using Markov chain Monte Carlo methods. We validate RIGID on acoustic and optical metamaterial design problems, each with fewer than 250 training samples. Compared to the genetic algorithm-based design generation approach, RIGID generates satisfactory solutions that cover a broader range of the design space, allowing for better consideration of additional figures of merit beyond target satisfaction. This work offers a new perspective on solving on-demand inverse design problems, showcasing the potential for incorporating interpretable machine learning into generative design under small data constraints.
This paper aims to explore the application of machine learning in forecasting Chinese macroeconomic variables. Specifically, it employs various machine learning models to predict the quarterly real GDP growth of China, and analyzes the factors contributing to the performance differences among these models. Our findings indicate that the average forecast errors of machine learning models are generally lower than those of traditional econometric models or expert forecasts, particularly in periods of economic stability. However, during certain inflection points, although machine learning models still outperform traditional econometric models, expert forecasts may exhibit greater accuracy in some instances due to experts' more comprehensive understanding of the macroeconomic environment and real-time economic variables. In addition to macroeconomic forecasting, this paper employs interpretable machine learning methods to identify the key attributive variables from different machine learning models, aiming to enhance the understanding and evaluation of their contributions to macroeconomic fluctuations.
Several neutrino detectors, KamLAND, Daya Bay, Double Chooz, RENO, and the forthcoming large-scale JUNO, rely on liquid scintillator to detect reactor antineutrino interactions. In this context, inverse beta decay represents the golden channel for antineutrino detection, providing a pair of correlated events, thus a strong experimental signature to distinguish the signal from a variety of backgrounds. However, given the low cross-section of antineutrino interactions, the development of a powerful event selection algorithm becomes imperative to achieve effective discrimination between signal and backgrounds. In this study, we introduce a machine learning (ML) model to achieve this goal: a fully connected neural network as a powerful signal-background discriminator for a large liquid scintillator detector. We demonstrate, using the JUNO detector as an example, that, despite the already high efficiency of a cut-based approach, the presented ML model can further improve the overall event selection efficiency. Moreover, it allows for the retention of signal events at the detector edges that would otherwise be rejected because of the overwhelming amount of background events in that region. We also present the first interpretable analysis of the ML approach for event selection in reactor neutrino experiments. This method provides insights into the decision-making process of the model and offers valuable information for improving and updating traditional event selection approaches.
In healthcare there is a pursuit for employing interpretable algorithms to assist healthcare professionals in several decision scenarios. Following the Predictive, Descriptive and Relevant (PDR) framework, the definition of interpretable machine learning as a machine-learning model that explicitly and in a simple frame determines relationships either contained in data or learned by the model that are relevant for its functioning and the categorization of models by post-hoc, acquiring interpretability after training, or model-based, being intrinsically embedded in the algorithm design. We overview a selection of eight algorithms, both post-hoc and model-based, that can be used for such purposes.
Explanations of an AI's function can assist human decision-makers, but the most useful explanation depends on the decision's context, referred to as the downstream task. User studies are necessary to determine the best explanations for each task. Unfortunately, testing every explanation and task combination is impractical, especially considering the many factors influencing human+AI collaboration beyond the explanation's content. This work leverages two insights to streamline finding the most effective explanation. First, explanations can be characterized by properties, such as faithfulness or complexity, which indicate if they contain the right information for the task. Second, we introduce XAIsim2real, a pipeline for running synthetic user studies. In our validation study, XAIsim2real accurately predicts user preferences across three tasks, making it a valuable tool for refining explanation choices before full studies. Additionally, it uncovers nuanced relationships, like how cognitive budget limits a user's engagement with complex explanations -- a trend confirmed with real users.
Today, as increasingly complex predictive models are developed, simple rule sets remain a crucial tool to obtain interpretable predictions and drive high-stakes decision making. However, a single rule set provides a partial representation of a learning task. An emerging paradigm in interpretable machine learning aims at exploring the Rashomon set of all models exhibiting near-optimal performance. Existing work on Rashomon-set exploration focuses on exhaustive search of the Rashomon set for particular classes of models, which can be a computationally challenging task. On the other hand, exhaustive enumeration leads to redundancy that often is not necessary, and a representative sample or an estimate of the size of the Rashomon set is sufficient for many applications. In this work, we propose, for the first time, efficient methods to explore the Rashomon set of rule set models with or without exhaustive search. Extensive experiments demonstrate the effectiveness of the proposed methods in a variety of scenarios.
Additive models can be used for interpretable machine learning for their clarity and simplicity. However, In the classical models for high-order data, the vectorization operation disrupts the data structure, which may lead to degenerated accuracy and increased computational complexity. To deal with these problems, we propose the tensor polynomial addition model (TPAM). It retains the multidimensional structure information of high-order inputs with tensor representation. The model parameter compression is achieved using a hierarchical and low-order symmetric tensor approximation. In this way, complex high-order feature interactions can be captured with fewer parameters. Moreover, The TPAM preserves the inherent interpretability of additive models, facilitating transparent decision-making and the extraction of meaningful feature values. Additionally, leveraging TPAM's transparency and ability to handle higher-order features, it is used as a post-processing module for other interpretation models by introducing two variants for class activation maps. Experimental results on a series of datasets demonstrate that TPAM can enhance accuracy by up to 30\%, and compression rate by up to 5 times, while maintaining a good interpretability.
Learning concepts from natural high-dimensional data (e.g., images) holds potential in building human-aligned and interpretable machine learning models. Despite its encouraging prospect, formalization and theoretical insights into this crucial task are still lacking. In this work, we formalize concepts as discrete latent causal variables that are related via a hierarchical causal model that encodes different abstraction levels of concepts embedded in high-dimensional data (e.g., a dog breed and its eye shapes in natural images). We formulate conditions to facilitate the identification of the proposed causal model, which reveals when learning such concepts from unsupervised data is possible. Our conditions permit complex causal hierarchical structures beyond latent trees and multi-level directed acyclic graphs in prior work and can handle high-dimensional, continuous observed variables, which is well-suited for unstructured data modalities such as images. We substantiate our theoretical claims with synthetic data experiments. Further, we discuss our theory's implications for understanding the underlying mechanisms of latent diffusion models and provide corresponding empirical evidence for our theoretical insights.
Decision Tree (DT) Learning is a fundamental problem in Interpretable Machine Learning, yet it poses a formidable optimisation challenge. Practical algorithms have recently emerged, primarily leveraging Dynamic Programming and Branch & Bound. However, most of these approaches rely on a Depth-First-Search strategy, which is inefficient when searching for DTs at high depths and requires the definition of a maximum depth hyperparameter. Best-First-Search was also employed by other methods to circumvent these issues. The downside of this strategy is its higher memory consumption, as such, it has to be designed in a fully efficient manner that takes full advantage of the problem's structure. We formulate the problem within an AND/OR graph search framework and we solve it with a novel AO*-type algorithm called Branches. We prove both optimality and complexity guarantees for Branches and we show that it is more efficient than the state of the art theoretically and on a variety of experiments. Furthermore, Branches supports non-binary features unlike the other methods, we show that this property can further induce larger gains in computational efficiency.
Machine learning has revolutionized many fields, including materials science. However, predicting properties of crystalline materials using machine learning faces challenges in input encoding, output versatility, and interpretability. We introduce CrystalBERT, an adaptable transformer-based framework integrating space group, elemental, and unit cell information. This novel structure can seamlessly combine diverse features and accurately predict various physical properties, including topological properties, superconducting transition temperatures, dielectric constants, and more. CrystalBERT provides insightful interpretations of features influencing target properties. Our results indicate that space group and elemental information are crucial for predicting topological and superconducting properties, underscoring their intricate nature. By incorporating these features, we achieve 91\% accuracy in topological classification, surpassing prior studies and identifying previously misclassified materials. This research demonstrates that integrating diverse material information enhances the prediction of complex material properties, paving the way for more accurate and interpretable machine learning models in materials science.
We study the trajectory of iterations and the convergence rates of the Expectation-Maximization (EM) algorithm for two-component Mixed Linear Regression (2MLR). The fundamental goal of MLR is to learn the regression models from unlabeled observations. The EM algorithm finds extensive applications in solving the mixture of linear regressions. Recent results have established the super-linear convergence of EM for 2MLR in the noiseless and high SNR settings under some assumptions and its global convergence rate with random initialization has been affirmed. However, the exponent of convergence has not been theoretically estimated and the geometric properties of the trajectory of EM iterations are not well-understood. In this paper, first, using Bessel functions we provide explicit closed-form expressions for the EM updates under all SNR regimes. Then, in the noiseless setting, we completely characterize the behavior of EM iterations by deriving a recurrence relation at the population level and notably show that all the iterations lie on a certain cycloid. Based on this new trajectory-based analysis, we exhibit the theoretical estimate for the exponent of super-linear convergence and further improve the statistical error bound at the finite-sample level. Our analysis provides a new framework for studying the behavior of EM for Mixed Linear Regression.
Recent research in mechanistic interpretability has attempted to reverse-engineer Transformer models by carefully inspecting network weights and activations. However, these approaches require considerable manual effort and still fall short of providing complete, faithful descriptions of the underlying algorithms. In this work, we introduce a procedure for training Transformers that are mechanistically interpretable by design. We build on RASP [Weiss et al., 2021], a programming language that can be compiled into Transformer weights. Instead of compiling human-written programs into Transformers, we design a modified Transformer that can be trained using gradient-based optimization and then automatically converted into a discrete, human-readable program. We refer to these models as Transformer Programs. To validate our approach, we learn Transformer Programs for a variety of problems, including an in-context learning task, a suite of algorithmic problems (e.g. sorting, recognizing Dyck languages), and NLP tasks including named entity recognition and text classification. The Transformer Programs can automatically find reasonable solutions, performing on par with standard Transformers of comparable size; and, more importantly, they are easy to interpret. To demonstrate these advantages, we convert Transformers into Python programs and use off-the-shelf code analysis tools to debug model errors and identify the "circuits" used to solve different sub-problems. We hope that Transformer Programs open a new path toward the goal of intrinsically interpretable machine learning.