Deutsches Elektronen-Synchrotron DESY（德国电子同步加速器研究所（DESY））；Humboldt Universität zu Berlin（柏林洪堡大学）；Hangzhou Normal University（杭州师范大学）；Norwegian University of Science and Technology（挪威科技大学）
Christophe Grojean, Ayan Paul, Zhuoni Qian, Inga Strümke
备注：
Submitted version of invited Comment Article for Nature Reviews Physics (2022)
Adding interpretability to multivariate methods creates a powerful synergy for exploring complex physical systems with higher order correlations while bringing about a degree of clarity in the underlying dynamics of the system.
Interpretable machine learning tackles the important problem that humans cannot understand the behaviors of complex machine learning models and how these models arrive at a particular decision. Although many approaches have been proposed, a comprehensive understanding of the achievements and challenges is still lacking. We provide a survey covering existing techniques to increase the interpretability of machine learning models. We also discuss crucial issues that the community should consider in future work such as designing user-friendly explanations and developing comprehensive evaluation me…
University of Iowa（爱荷华大学）；University of Texas at Austin（德克萨斯大学奥斯汀分校）
We propose Partially Interpretable Estimators (PIE) which attribute a prediction to individual features via an interpretable model, while a (possibly) small part of the PIE prediction is attributed to the interaction of features via a black-box model, with the goal to boost the predictive performance while maintaining interpretability. As such, the interpretable model captures the main contributions of features, and the black-box model attempts to complement the interpretable piece by capturing the "nuances" of feature interactions as a refinement. We design an iterative training algorithm to …
The Pros and Cons of Using Machine Learning and Interpretable Machine Learning Methods in psychiatry detection applications, specifically depression disorder: A Brief Review
Faculty of Computer Science and Engineering, Shahid Beheshti University（沙希德·贝赫什提大学计算机科学与工程学院）
University College London（伦敦大学学院）；The Alan Turing Institute（艾伦·图灵研究所）
Our everyday interactions with pervasive systems generate traces that capture various aspects of human behavior and enable machine learning algorithms to extract latent information about users. In this paper, we propose a machine learning interpretability framework that enables users to understand how these generated traces violate their privacy.
Interpretability in machine learning (ML) is crucial for high stakes decisions and troubleshooting. In this work, we provide fundamental principles for interpretable ML, and dispel common misunderstandings that dilute the importance of this crucial topic. We also identify 10 technical challenge areas in interpretable machine learning and provide history and background on each problem. Some of these problems are classically important, and some are recent problems that have arisen in the last few years. These problems are: (1) Optimizing sparse logical models such as decision trees; (2) Optimiza…
Recent years have witnessed the rapid growth of machine learning in a wide range of fields such as image recognition, text classification, credit scoring prediction, recommendation system, etc. In spite of their great performance in different sectors, researchers still concern about the mechanism under any machine learning (ML) techniques that are inherently black-box and becoming more complex to achieve higher accuracy. Therefore, interpreting machine learning model is currently a mainstream topic in the research community. However, the traditional interpretable machine learning focuses on th…
Black box machine learning models are currently being used for high stakes decision-making throughout society, causing problems throughout healthcare, criminal justice, and in other domains. People have hoped that creating methods for explaining these black box models will alleviate some of these problems, but trying to \textit{explain} black box models, rather than creating models that are \textit{interpretable} in the first place, is likely to perpetuate bad practices and can potentially cause catastrophic harm to society. There is a way forward -- it is to design models that are inherently …
We introduce a family of interpretable machine learning models, with two broad additions: Linearised Additive Models (LAMs) which replace the ubiquitous logistic link function in General Additive Models (GAMs); and SubscaleHedge, an expert advice algorithm for combining base models trained on subsets of features called subscales. LAMs can augment any additive binary classification model equipped with a sigmoid link function. Moreover, they afford direct global and local attributions of additive components to the model output in probability space. We argue that LAMs and SubscaleHedge improve th…
University of Münster（明斯特大学）；Fraunhofer Institute for Manufacturing Engineering and Automation IPA（弗劳恩霍夫制造工程与自动化研究所IPA）；Dresden University of Technology（德累斯顿工业大学）；University of Stuttgart（斯图加特大学）
This work introduces a novel interpretable machine learning method called Mixture of Decision Trees (MoDT). It constitutes a special case of the Mixture of Experts ensemble architecture, which utilizes a linear model as gating function and decision trees as experts. Our proposed method is ideally suited for problems that cannot be satisfactorily learned by a single decision tree, but which can alternatively be divided into subproblems. Each subproblem can then be learned well from a single decision tree. Therefore, MoDT can be considered as a method that improves performance while maintaining …
Eastern Institute for Advanced Study, Yongriver Institute of Technology（甬江理工大学东方理工高等研究院）；Peng Cheng Laboratory（鹏城实验室）；Southern University of Science and Technology（南方科技大学）；Research Institute of Petroleum Exploration and Development, CNPC（中国石油天然气集团有限公司石油勘探开发研究院）
An algorithm named InterOpt for optimizing operational parameters is proposed based on interpretable machine learning, and is demonstrated via optimization of shale gas development. InterOpt consists of three parts: a neural network is used to construct an emulator of the actual drilling and hydraulic fracturing process in the vector space (i.e., virtual environment); the Sharpley value method in interpretable machine learning is applied to analyzing the impact of geological and operational parameters in each well (i.e., single well feature impact analysis); and ensemble randomized maximum lik…
This paper contributes to interpretable machine learning via visual knowledge discovery in general line coordinates (GLC). The concepts of hyperblocks as interpretable dataset units and general line coordinates are combined to create a visual self-service machine learning model. The DSC1 and DSC2 lossless multidimensional coordinate systems are proposed. DSC1 and DSC2 can map multiple dataset attributes to a single two-dimensional (X, Y) Cartesian plane using a graph construction algorithm. The hyperblock analysis was used to determine visually appealing dataset attribute orders and to reduce …
Recent advances in interpretable machine learning using structure-based protein representations
Institute for Basic Science（基础科学研究所）；Korea Advanced Institute of Science and Technology（韩国科学技术院）；Korea Institute of Science and Technology（韩国科学技术研究院）；Max Planck Institute for Security and Privacy（马克斯·普朗克安全与隐私研究所）
Deep neural networks (DNNs) have shown exceptional performances in a wide range of tasks and have become the go-to method for problems requiring high-level predictive power. There has been extensive research on how DNNs arrive at their decisions, however, the inherently uninterpretable networks remain up to this day mostly unobservable "black boxes". In recent years, the field has seen a push towards interpretable neural networks, such as the visually interpretable Neural Additive Models (NAMs). We propose a further step into the direction of intelligibility beyond the mere visualization of fe…
The University of Texas at Austin（德克萨斯大学奥斯汀分校）；The University of Washington（华盛顿大学）；Duke University（杜克大学）
Objectives: We study interpretable recidivism prediction using machine learning (ML) models and analyze performance in terms of prediction ability, sparsity, and fairness. Unlike previous works, this study trains interpretable models that output probabilities rather than binary predictions, and uses quantitative fairness definitions to assess the models. This study also examines whether models can generalize across geographic locations. Methods: We generated black-box and interpretable ML models on two different criminal recidivism datasets from Florida and Kentucky. We compared predictive per…
Interpretable machine learning (IML) becomes increasingly important in highly regulated industry sectors related to the health and safety or fundamental rights of human beings. In general, the inherently IML models should be adopted because of their transparency and explainability, while black-box models with model-agnostic explainability can be more difficult to defend under regulatory scrutiny. For assessing inherent interpretability of a machine learning model, we propose a qualitative template based on feature effects and model architecture constraints. It provides the design principles fo…
This paper proposed a new methodology for machine learning in 2-dimensional space (2-D ML) in inline coordinates. It is a full machine learning approach that does not require to deal with n-dimensional data in n-dimensional space. It allows discovering n-D patterns in 2-D space without loss of n-D information using graph representations of n-D data in 2-D. Specifically, it can be done with the inline based coordinates in different modifications, including static and dynamic ones. The classification and regression algorithms based on these inline coordinates were introduced. A successful case s…
Carnegie Mellon University（卡内基梅隆大学）；University of Washington（华盛顿大学）；Determined AI
Despite increasing interest in the field of Interpretable Machine Learning (IML), a significant gap persists between the technical objectives targeted by researchers' methods and the high-level goals of consumers' use cases. In this work, we synthesize foundational work on IML methods and evaluation into an actionable taxonomy. This taxonomy serves as a tool to conceptualize the gap between researchers and consumers, illustrated by the lack of connections between its methods and use cases components. It also provides the foundation from which we describe a three-step workflow to better enable …
Metabolomic Biomarker Discovery for ADHD Diagnosis Using Interpretable Machine Learning
Digital Technology Research Center, National Research Council Canada（加拿大国家研究理事会数字技术研究中心）；Biomedical Science and Hematology Departments, College of Medicine and Health Sciences, Sultan Qaboos University（苏丹奥曼穆萨特大学医学院与健康科学学院生物医学科学与血液科）
Interpretable Machine Learning in Physics: A Review
University of Waterloo（滑铁卢大学）；Perimeter Institute for Theoretical Physics（周界理论物理研究所）；Homes Plus Magazine Inc.（Homes Plus杂志公司）；Santa Fe Institute（圣塔菲研究所）；ETH Zurich（苏黎世联邦理工学院）；University of Stuttgart（斯图加特大学）；Heidelberg Academy of Science and the Humanities（海德堡科学与人文学院）；Massachusetts Institute of Technology（麻省理工学院）
Interpretable and explainable machine learning has seen a recent surge of interest. We focus on safety as a key motivation behind the surge and make the relationship between interpretability and safety more quantitative. Toward assessing safety, we introduce the concept of maximum deviation via an optimization problem to find the largest deviation of a supervised learning model from a reference model regarded as safe. We then show how interpretability facilitates this safety assessment. For models including decision trees, generalized linear and additive models, the maximum deviation can be co…
This work harnesses interpretable machine learning methods to address the challenging inverse design problem of origami-inspired systems. We show that a decision tree-random forest method is particularly suitable for fitting origami databases, containing both design features and functional performance, to generate human-understandable decision rules for the inverse design of functional origami. First, the tree method is unique because it can handle complex interactions between categorical features and continuous features, allowing it to compare different origami patterns for a design. Second, …
This paper contributes to interpretable machine learning via visual knowledge discovery in parallel coordinates. The concepts of hypercubes and hyper-blocks are used as easily understandable by end-users in the visual form in parallel coordinates. The Hyper algorithm for classification with mixed and pure hyper-blocks (HBs) is proposed to discover hyper-blocks interactively and automatically in individual, multiple, overlapping, and non-overlapping setting. The combination of hyper-blocks with linguistic description of visual patterns is presented too. It is shown that Hyper models generalize …
We have built a computational model for individual aging trajectories of health and survival, which contains physical, functional, and biological variables, and is conditioned on demographic, lifestyle, and medical background information. We combine techniques of modern machine learning with an interpretable interaction network, where health variables are coupled by explicit pair-wise interactions within a stochastic dynamical system. Our dynamic joint interpretable network (DJIN) model is scalable to large longitudinal data sets, is predictive of individual high-dimensional health trajectorie…
New Jersey Institute of Technology（新泽西理工学院）；Wells Fargo Bank（富国银行）；University of Oregon（俄勒冈大学）
In this paper, we introduce a novel interpreting framework that learns an interpretable model based on an ontology-based sampling technique to explain agnostic prediction models. Different from existing approaches, our algorithm considers contextual correlation among words, described in domain knowledge ontologies, to generate semantic explanations. To narrow down the search space for explanations, which is a major problem of long and complicated text data, we design a learnable anchor algorithm, to better extract explanations locally. A set of regulations is further introduced, regarding comb…
Duke University（杜克大学）；California Institute of Technology（加州理工学院）
Machine learning models can assist with metamaterials design by approximating computationally expensive simulators or solving inverse design problems. However, past work has usually relied on black box deep neural networks, whose reasoning processes are opaque and require enormous datasets that are expensive to obtain. In this work, we develop two novel machine learning approaches to metamaterials discovery that have neither of these disadvantages. These approaches, called shape-frequency features and unit-cell templates, can discover 2D metamaterials with user-specified frequency band gaps. O…
Interpretable Machine Learning for Weather and Climate Prediction: A Survey
Public Meteorological Service Center, China Meteorological Administration（中国气象局公共气象服务中心）；University of Bristol（布里斯托大学）；Zhejiang University（浙江大学）；Institute of Atmospheric Physics, Chinese Academy of Science（中国科学院大气物理研究所）；Baidu Inc.（百度公司）；New Jersey Institute of Technology（新泽西理工学院）
Machine learning models have become more and more complex in order to better approximate complex functions. Although fruitful in many domains, the added complexity has come at the cost of model interpretability. The once popular k-nearest neighbors (kNN) approach, which finds and uses the most similar data for reasoning, has received much less attention in recent decades due to numerous problems when compared to other techniques. We show that many of these historical problems with kNN can be overcome, and our contribution has applications not only in machine learning but also in online learnin…
Black box models in machine learning have demonstrated excellent predictive performance in complex problems and high-dimensional settings. However, their lack of transparency and interpretability restrict the applicability of such models in critical decision-making processes. In order to combat this shortcoming, we propose a novel approach to trading off interpretability and performance in prediction models using ideas from semiparametric statistics, allowing us to combine the interpretability of parametric regression models with performance of nonparametric methods. We achieve this by utilizi…
Imputation Uncertainty in Interpretable Machine Learning Methods
Leibniz Institute for Prevention Research & Epidemiology – BIPS（预防研究与流行病学研究所）；Faculty of Mathematics and Computer Science, University of Bremen（数学与计算机科学学院）
Annual ranking of higher educational institutions (HEIs) is a global phenomenon and have significant impact on higher education landscape. Most of the HEIs pay close attention to ranking results and look forward to improving their ranks. However, maintaining a good rank and ascending in the rankings is a difficult task because it requires considerable resources, efforts and performance improvement plan. In this work, firstly, we show how exploratory data analysis (EDA) using correlation heatmaps and box plots can aid in understanding the broad trends in the ranking data. Subsequently, we prese…
Telefónica（西班牙电信公司）；Universidad Politécnica de Madrid（马德里理工大学）
Identifying anomalies in the fuel consumption of the vehicles of a fleet is a crucial aspect for optimizing consumption and reduce costs. However, this information alone is insufficient, since fleet operators need to know the causes behind anomalous fuel consumption. We combine unsupervised anomaly detection techniques, domain knowledge and interpretable Machine Learning models for explaining potential causes of abnormal fuel consumption in terms of feature relevance. The explanations are used for generating recommendations about fuel optimization, that are adjusted according to two different …
The Standard Interpretable Model: A general theory of interpretable machine learning to deductively design interpretable methods using Lagrangian mechanics
IBM Research (CH)（IBM研究院（瑞士））；University of Oxford (UK)（牛津大学（英国））；University of Cambridge (UK)（剑桥大学（英国））；KU Leuven (BE)（鲁汶大学（比利时））；Institute of Physics of the Czech Academy of Sciences (CZ)（捷克科学院物理研究所（捷克））
Explainable AI (XAI) is a necessity in safety-critical systems such as in clinical diagnostics due to a high risk for fatal decisions. Currently, however, XAI resembles a loose collection of methods rather than a well-defined process. In this work, we elaborate on conceptual similarities between the largest subgroup of XAI, interpretable machine learning (IML), and classical statistics. Based on these similarities, we present a formalization of IML along the lines of a statistical process. Adopting this statistical view allows us to interpret machine learning models and IML methods as sophisti…
Massachusetts Institute of Technology（麻省理工学院）；Microsoft AI for Good Research Lab（微软AI向善研究实验室）；Rutherford Appleton Laboratory（卢瑟福·阿普尔顿实验室）；University of Reading（雷丁大学）
While the uptake of data-driven approaches for materials science and chemistry is at an exciting, early stage, to realise the true potential of machine learning models for successful scientific discovery, they must have qualities beyond purely predictive power. The predictions and inner workings of models should provide a certain degree of explainability by human experts, permitting the identification of potential model issues or limitations, building trust on model predictions and unveiling unexpected correlations that may lead to scientific insights. In this work, we summarize applications o…
Interpretable Machine Learning Models for the Digital Clock Drawing Test
MIT Computer Science And Artificial Intelligence Laboratory（麻省理工学院计算机科学与人工智能实验室）；Boston University School of Medicine（波士顿大学医学院）；Lahey Hospital and Medical Center（莱希医院与医疗中心）
University of Texas at Austin（德克萨斯大学奥斯汀分校）；Oden Institute for Computational Engineering and Sciences（奥登计算工程与科学研究所）
This work develops a methodology for creating a data-driven digital twin from a library of physics-based models representing various asset states. The digital twin is updated using interpretable machine learning. Specifically, we use optimal trees---a recently developed scalable machine learning method---to train an interpretable data-driven classifier. Training data for the classifier are generated offline using simulated scenarios solved by the library of physics-based models. These data can be further augmented using experimental or other historical data. In operation, the classifier uses o…
Interpretable Machine Learning for Kronecker Coefficients
University of New Hampshire（新罕布什尔大学）；University of Connecticut（康涅狄格大学）；Korea Institute for Advanced Study（韩国高等研究院）；Northeastern University（东北大学）；NSF Institute for Artificial Intelligence and Fundamental Interactions（美国国家科学基金会人工智能与基本相互作用研究所）
A novel interpretable machine learning system to generate clinical risk scores: An application for predicting early mortality or unplanned readmission in a retrospective cohort study
Duke-NUS Medical School（杜克-新加坡国立大学医学院）；Singapore Health Services（新加坡保健服务集团）；Singapore General Hospital（新加坡中央医院）；National University of Singapore（新加坡国立大学）；Duke University（杜克大学）；Singapore Eye Research Institute（新加坡眼科研究所）；Singapore National Eye Centre（新加坡国家眼科中心）
Duke-NUS Medical School（杜克-新加坡国立大学医学院）；Singapore Health Services（新加坡保健服务集团）；Singapore General Hospital（新加坡中央医院）；National University of Singapore（新加坡国立大学）；Duke University（杜克大学）
Interpretable machine learning has been focusing on explaining final models that optimize performance. The current state-of-the-art is the Shapley additive explanations (SHAP) that locally explains variable impact on individual predictions, and it is recently extended for a global assessment across the dataset. Recently, Dong and Rudin proposed to extend the investigation to models from the same class as the final model that are "good enough", and identified a previous overclaim of variable importance based on a single model. However, this method does not directly integrate with existing Shapl…
