Sparse decision tree optimization has been one of the most fundamental problems in AI since its inception and is a challenge at the core of interpretable machine learning. Sparse decision tree optimization is computationally hard, and despite steady effort since the 1960's, breakthroughs have only been made on the problem within the past few years, primarily on the problem of finding optimal sparse decision trees. However, current state-of-the-art algorithms often require impractical amounts of computation time and memory to find optimal or near-optimal trees for some real-world datasets, particularly those having several continuous-valued features. Given that the search spaces of these decision tree optimization problems are massive, can we practically hope to find a sparse decision tree that competes in accuracy with a black box machine learning model? We address this problem via smart guessing strategies that can be applied to any optimal branch-and-bound-based decision tree algorithm. We show that by using these guesses, we can reduce the run time by multiple orders of magnitude, while providing bounds on how far the resulting trees can deviate from the black box's accuracy and expressive power. Our approach enables guesses about how to bin continuous features, the size of the tree, and lower bounds on the error for the optimal decision tree. Our experiments show that in many cases we can rapidly construct sparse decision trees that match the accuracy of black box models. To summarize: when you are having trouble optimizing, just guess.
An ensuing challenge in Artificial Intelligence (AI) is the perceived difficulty in interpreting sophisticated machine learning models, whose ever-increasing complexity makes it hard for such models to be understood, trusted and thus accepted by human beings. The lack, if not complete absence, of interpretability for these so-called black-box models can lead to serious economic and ethical consequences, thereby hindering the development and deployment of AI in wider fields, particularly in those involving critical and regulatory applications. Yet, the building services industry is a highly-regulated domain requiring transparency and decision-making processes that can be understood and trusted by humans. To this end, the design and implementation of autonomous Heating, Ventilation and Air Conditioning systems for the automatic but concurrently interpretable optimisation of energy efficiency and room thermal comfort is of topical interest. This work therefore presents an interpretable machine learning model aimed at predicting room temperature in non-domestic buildings, for the purpose of optimising the use of the installed HVAC system. We demonstrate experimentally that the proposed model can accurately forecast room temperatures eight hours ahead in real-time by taking into account historical RT information, as well as additional environmental and time-series features. In this paper, an enhanced feature engineering process is conducted based on the Exploratory Data Analysis results. Furthermore, beyond the commonly used Interpretable Machine Learning techniques, we propose a Permutation Feature-based Frequency Response Analysis (PF-FRA) method for quantifying the contributions of the different predictors in the frequency domain. Based on the generated reason codes, we find that the historical RT feature is the dominant factor that has most impact on the model prediction.
University evaluation and ranking is an extremely complex activity. Major universities are struggling because of increasingly complex indicator systems of world university rankings. So can we find the meta-indicators of the index system by simplifying the complexity? This research discovered three meta-indicators based on interpretable machine learning. The first one is time, to be friends with time, and believe in the power of time, and accumulate historical deposits; the second one is space, to be friends with city, and grow together by co-develop; the third one is relationships, to be friends with alumni, and strive for more alumni donations without ceiling.
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. Our approaches provide logical rule-based conditions on metamaterial unit-cells that allow for interpretable reasoning processes, and generalize well across design spaces of different resolutions. The templates also provide design flexibility where users can almost freely design the fine resolution features of a unit-cell without affecting the user's desired band gap.
Automated hyperparameter optimization (HPO) can support practitioners to obtain peak performance in machine learning models. However, there is often a lack of valuable insights into the effects of different hyperparameters on the final model performance. This lack of explainability makes it difficult to trust and understand the automated HPO process and its results. We suggest using interpretable machine learning (IML) to gain insights from the experimental data obtained during HPO with Bayesian optimization (BO). BO tends to focus on promising regions with potential high-performance configurations and thus induces a sampling bias. Hence, many IML techniques, such as the partial dependence plot (PDP), carry the risk of generating biased interpretations. By leveraging the posterior uncertainty of the BO surrogate model, we introduce a variant of the PDP with estimated confidence bands. We propose to partition the hyperparameter space to obtain more confident and reliable PDPs in relevant sub-regions. In an experimental study, we provide quantitative evidence for the increased quality of the PDPs within sub-regions.
Despite the widespread use of Knowledge Graph Embeddings (KGE), little is known about the security vulnerabilities that might disrupt their intended behaviour. We study data poisoning attacks against KGE models for link prediction. These attacks craft adversarial additions or deletions at training time to cause model failure at test time. To select adversarial deletions, we propose to use the model-agnostic instance attribution methods from Interpretable Machine Learning, which identify the training instances that are most influential to a neural model's predictions on test instances. We use these influential triples as adversarial deletions. We further propose a heuristic method to replace one of the two entities in each influential triple to generate adversarial additions. Our experiments show that the proposed strategies outperform the state-of-art data poisoning attacks on KGE models and improve the MRR degradation due to the attacks by up to 62% over the baselines.
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 for high-performance IML model development, with examples given by reviewing our recent works on ExNN, GAMI-Net, SIMTree, and the Aletheia toolkit for local linear interpretability of deep ReLU networks. We further demonstrate how to design an interpretable ReLU DNN model with evaluation of conceptual soundness for a real case study of predicting credit default in home lending. We hope that this work will provide a practical guide of developing inherently IML models in high risk applications in banking industry, as well as other sectors.
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 of interpretability and explainability techniques for materials science and chemistry and discuss how these techniques can improve the outcome of scientific studies. We discuss various challenges for interpretable machine learning in materials science and, more broadly, in scientific settings. In particular, we emphasize the risks of inferring causation or reaching generalization by purely interpreting machine learning models and the need of uncertainty estimates for model explanations. Finally, we showcase a number of exciting developments in other fields that could benefit interpretability in material science and chemistry problems.
The nature of available economic data has changed fundamentally in the last decade due to the economy's digitisation. With the prevalence of often black box data-driven machine learning methods, there is a necessity to develop interpretable machine learning methods that can conduct econometric inference, helping policymakers leverage the new nature of economic data. We therefore present a novel Variational Bayesian Inference approach to incorporate a time-varying parameter auto-regressive model which is scalable for big data. Our model is applied to a large blockchain dataset containing prices, transactions of individual actors, analyzing transactional flows and price movements on a very granular level. The model is extendable to any dataset which can be modelled as a dynamical system. We further improve the simple state-space modelling by introducing non-linearities in the forward model with the help of machine learning architectures.
Post-hoc global/local feature attribution methods are progressively being employed to understand the decisions of complex machine learning models. Yet, because of limited amounts of data, it is possible to obtain a diversity of models with good empirical performance but that provide very different explanations for the same prediction, making it hard to derive insight from them. In this work, instead of aiming at reducing the under-specification of model explanations, we fully embrace it and extract logical statements about feature attributions that are consistent across all models with good empirical performance (i.e. all models in the Rashomon Set). We show that partial orders of local/global feature importance arise from this methodology enabling more nuanced interpretations by allowing pairs of features to be incomparable when there is no consensus on their relative importance. We prove that every relation among features present in these partial orders also holds in the rankings provided by existing approaches. Finally, we present three use cases employing hypothesis spaces with tractable Rashomon Sets (Additive models, Kernel Ridge, and Random Forests) and show that partial orders allow one to extract consistent local and global interpretations of models despite their under-specification.
Rationing of healthcare resources is a challenging decision that policy makers and providers may be forced to make during a pandemic, natural disaster, or mass casualty event. Well-defined guidelines to triage scarce life-saving resources must be designed to promote transparency, trust, and consistency. To facilitate buy-in and use during high-stress situations, these guidelines need to be interpretable and operational. We propose a novel data-driven model to compute interpretable triage guidelines based on policies for Markov Decision Process that can be represented as simple sequences of decision trees ("tree policies"). In particular, we characterize the properties of optimal tree policies and present an algorithm based on dynamic programming recursions to compute good tree policies. We utilize this methodology to obtain simple, novel triage guidelines for ventilator allocations for COVID-19 patients, based on real patient data from Montefiore hospitals. We also compare the performance of our guidelines to the official New York State guidelines that were developed in 2015 (well before the COVID-19 pandemic). Our empirical study shows that the number of excess deaths associated with ventilator shortages could be reduced significantly using our policy. Our work highlights the limitations of the existing official triage guidelines, which need to be adapted specifically to COVID-19 before being successfully deployed.
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 present a novel idea of classifying the rankings data using Decision Tree (DT) based algorithms and retrieve decision paths for rank improvement using data visualization techniques. Using Laplace correction to the probability estimate, we quantify the amount of certainty attached with different decision paths obtained from interpretable DT models. The proposed methodology can aid Universities and HEIs to quantitatively assess the scope of improvement, adumbrate a fine-grained long-term action plan and prepare a suitable road-map.
In multiple-choice exams, students select one answer from among typically four choices and can explain why they made that particular choice. Students are good at understanding natural language questions and based on their domain knowledge can easily infer the question's answer by 'connecting the dots' across various pertinent facts. Considering automated reasoning for elementary science question answering, we address the novel task of generating explanations for answers from human-authored facts. For this, we examine the practically scalable framework of feature-rich support vector machines leveraging domain-targeted, hand-crafted features. Explanations are created from a human-annotated set of nearly 5,000 candidate facts in the WorldTree corpus. Our aim is to obtain better matches for valid facts of an explanation for the correct answer of a question over the available fact candidates. To this end, our features offer a comprehensive linguistic and semantic unification paradigm. The machine learning problem is the preference ordering of facts, for which we test pointwise regression versus pairwise learning-to-rank. Our contributions are: (1) a case study in which two preference ordering approaches are systematically compared; (2) it is a practically competent approach that can outperform some variants of BERT-based reranking models; and (3) the human-engineered features make it an interpretable machine learning model for the task.
Single-cell RNA sequencing (scRNA-seq) has the potential to provide powerful, high-resolution signatures to inform disease prognosis and precision medicine. This paper takes an important first step towards this goal by developing an interpretable machine learning algorithm, CloudPred, to predict individuals' disease phenotypes from their scRNA-seq data. Predicting phenotype from scRNA-seq is challenging for standard machine learning methods -- the number of cells measured can vary by orders of magnitude across individuals and the cell populations are also highly heterogeneous. Typical analysis creates pseudo-bulk samples which are biased toward prior annotations and also lose the single cell resolution. CloudPred addresses these challenges via a novel end-to-end differentiable learning algorithm which is coupled with a biologically informed mixture of cell types model. CloudPred automatically infers the cell subpopulation that are salient for the phenotype without prior annotations. We developed a systematic simulation platform to evaluate the performance of CloudPred and several alternative methods we propose, and find that CloudPred outperforms the alternative methods across several settings. We further validated CloudPred on a real scRNA-seq dataset of 142 lupus patients and controls. CloudPred achieves AUROC of 0.98 while identifying a specific subpopulation of CD4 T cells whose presence is highly indicative of lupus. CloudPred is a powerful new framework to predict clinical phenotypes from scRNA-seq data and to identify relevant cells.
In the last years, XAI research has mainly been concerned with developing new technical approaches to explain deep learning models. Just recent research has started to acknowledge the need to tailor explanations to different contexts and requirements of stakeholders. Explanations must not only suit developers of models, but also domain experts as well as end users. Thus, in order to satisfy different stakeholders, explanation methods need to be combined. While multi-modal explanations have been used to make model predictions more transparent, less research has focused on treating explanation as a process, where users can ask for information according to the level of understanding gained at a certain point in time. Consequently, an opportunity to explore explanations on different levels of abstraction should be provided besides multi-modal explanations. We present a process-based approach that combines multi-level and multi-modal explanations. The user can ask for textual explanations or visualizations through conversational interaction in a drill-down manner. We use Inductive Logic Programming, an interpretable machine learning approach, to learn a comprehensible model. Further, we present an algorithm that creates an explanatory tree for each example for which a classifier decision is to be explained. The explanatory tree can be navigated by the user to get answers of different levels of detail. We provide a proof-of-concept implementation for concepts induced from a semantic net about living beings.
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 Shapley-based interpretations. We close this gap by proposing a Shapley variable importance cloud that pools information across good models to avoid biased assessments in SHAP analyses of final models, and communicate the findings via novel visualizations. We demonstrate the additional insights gain compared to conventional explanations and Dong and Rudin's method using criminal justice and electronic medical records data.
The recent adoption of machine learning as a tool in real world decision making has spurred interest in understanding how these decisions are being made. Counterfactual Explanations are a popular interpretable machine learning technique that aims to understand how a machine learning model would behave if given alternative inputs. Many explanations attempt to go further and recommend actions an individual could take to obtain a more desirable output from the model. These recommendations are known as algorithmic recourse. Past work has largely focused on the effect algorithmic recourse has on a single agent. In this work, we show that when the assumption of a single agent environment is relaxed, current approaches to algorithmic recourse fail to guarantee certain ethically desirable properties. Instead, we propose a new game theory inspired framework for providing algorithmic recourse in a multi-agent environment that does guarantee these properties.
As the second wave in India mitigates, COVID-19 has now infected about 29 million patients countrywide, leading to more than 350 thousand people dead. As the infections surged, the strain on the medical infrastructure in the country became apparent. While the country vaccinates its population, opening up the economy may lead to an increase in infection rates. In this scenario, it is essential to effectively utilize the limited hospital resources by an informed patient triaging system based on clinical parameters. Here, we present two interpretable machine learning models predicting the clinical outcomes, severity, and mortality, of the patients based on routine non-invasive surveillance of blood parameters from one of the largest cohorts of Indian patients at the day of admission. Patient severity and mortality prediction models achieved 86.3% and 88.06% accuracy, respectively, with an AUC-ROC of 0.91 and 0.92. We have integrated both the models in a user-friendly web app calculator, https://triage-COVID-19.herokuapp.com/, to showcase the potential deployment of such efforts at scale.
Academic research and the financial industry have recently paid great attention to Machine Learning algorithms due to their power to solve complex learning tasks. In the field of firms' default prediction, however, the lack of interpretability has prevented the extensive adoption of the black-box type of models. To overcome this drawback and maintain the high performances of black-boxes, this paper relies on a model-agnostic approach. Accumulated Local Effects and Shapley values are used to shape the predictors' impact on the likelihood of default and rank them according to their contribution to the model outcome. Prediction is achieved by two Machine Learning algorithms (eXtreme Gradient Boosting and FeedForward Neural Network) compared with three standard discriminant models. Results show that our analysis of the Italian Small and Medium Enterprises manufacturing industry benefits from the overall highest classification power by the eXtreme Gradient Boosting algorithm without giving up a rich interpretation framework.
Previous research in interpretable machine learning (IML) and explainable artificial intelligence (XAI) can be broadly categorized as either focusing on seeking interpretability in the agent's model (i.e., IML) or focusing on the context of the user in addition to the model (i.e., XAI). The former can be categorized as feature or instance attribution. Example- or sample-based methods such as those using or inspired by case-based reasoning (CBR) rely on various approaches to select instances that are not necessarily attributing instances responsible for an agent's decision. Furthermore, existing approaches have focused on interpretability and explainability but fall short when it comes to accountability. Inspired in case-based reasoning principles, this paper introduces a pseudo-metric we call Longitudinal distance and its use to attribute instances to a neural network agent's decision that can be potentially used to build accountable CBR agents.