In the field of chemistry, there have been many attempts to predict the properties of unknown compounds from statistical models constructed using machine learning. In an area where many known compounds are present (the interpolation area), an accurate model can be constructed. In contrast, data in areas where there are no known compounds (the extrapolation area) are generally difficult to predict. However, in the development of new materials, it is desirable to search this extrapolation area and discover compounds with unprecedented physical properties. In this paper, we propose Stochastic Threshold Model Trees (STMT), an extrapolation method that reflects the trend of the data, while maintaining the accuracy of conventional interpolation methods. The behavior of STMT is confirmed through experiments using both artificial and real data. In the case of the real data, although there is no significant overall improvement in accuracy, there is one compound for which the prediction accuracy is notably improved, suggesting that STMT reflects the data trends in the extrapolation area. We believe that the proposed method will contribute to more efficient searches in situations such as new material development.

I will show you how to apply Machine Learning algorithms on data from the PostgreSQL database to get insights and predictions. I will use an Automated Machine Learning (AutoML) supervised. It is an open-source python package. Thanks to AutoML I will get quick access to many ML algorithms: Decision Tree, Logistic Regression, Random Forest, Xgboost, Neural Network. The AutoML will handle feature engineering as well.

This paper considers the problem of estimating the information leakage of a system in the black-box scenario. It is assumed that the system's internals are unknown to the learner, or anyway too complicated to analyze, and the only available information are pairs of input-output data samples, possibly obtained by submitting queries to the system or provided by a third party. Previous research has mainly focused on counting the frequencies to estimate the input-output conditional probabilities (referred to as frequentist approach), however this method is not accurate when the domain of possible outputs is large. To overcome this difficulty, the estimation of the Bayes error of the ideal classifier was recently investigated using Machine Learning (ML) models and it has been shown to be more accurate thanks to the ability of those models to learn the input-output correspondence. However, the Bayes vulnerability is only suitable to describe one-try attacks. A more general and flexible measure of leakage is the g-vulnerability, which encompasses several different types of adversaries, with different goals and capabilities. In this paper, we propose a novel approach to perform black-box estimation of the g-vulnerability using ML. A feature of our approach is that it does not require to estimate the conditional probabilities, and that it is suitable for a large class of ML algorithms. First, we formally show the learnability for all data distributions. Then, we evaluate the performance via various experiments using k-Nearest Neighbors and Neural Networks. Our results outperform the frequentist approach when the observables domain is large.

In environmental epidemiology, it is critically important to identify subpopulations that are most vulnerable to the adverse effects of air pollution so we can develop targeted interventions. In recent years, there have been many methodological developments for addressing heterogeneity of treatment effects in causal inference. A common approach is to estimate the conditional average treatment effect (CATE) for a pre-specified covariate set. However, this approach does not provide an easy-to-interpret tool for identifying susceptible subpopulations or discover new subpopulations that are not defined a priori by the researchers. In this paper, we propose a new causal rule ensemble (CRE) method with two features simultaneously: 1) ensuring interpretability by revealing heterogeneous treatment effect structures in terms of decision rules and 2) providing CATE estimates with high statistical precision similar to causal machine learning algorithms. We provide theoretical results that guarantee consistency of the estimated causal effects for the newly discovered causal rules. Furthermore, via simulations, we show that the CRE method has competitive performance on its ability to discover subpopulations and then accurately estimate the causal effects. We also develop a new sensitivity analysis method that examine robustness to unmeasured confounding bias. Lastly, we apply the CRE method to the study of the effects of long-term exposure to air pollution on the 5-year mortality rate of the New England Medicare-enrolled population in United States. Code is available at https://github.com/kwonsang/causal_rule_ensemble.

Interpretability of machine learning algorithms is an urgent need. Numerous methods appeared in recent years, but do their explanations make sense? In this paper, we present a thorough theoretical analysis of one of these methods, LIME, in the case of tabular data. We prove that in the large sample limit, the interpretable coefficients provided by Tabular LIME can be computed in an explicit way as a function of the algorithm parameters and some expectation computations related to the black-box model. When the function to explain has some nice algebraic structure (linear, multiplicative, or sparsely depending on a subset of the coordinates), our analysis provides interesting insights into the explanations provided by LIME. These can be applied to a range of machine learning models including Gaussian kernels or CART random forests. As an example, for linear functions we show that LIME has the desirable property to provide explanations that are proportional to the coefficients of the function to explain and to ignore coordinates that are not used by the function to explain. For partition-based regressors, on the other side, we show that LIME produces undesired artifacts that may provide misleading explanations.

Recent progress in Game AI has demonstrated that given enough data from human gameplay, or experience gained via simulations, machines can rival or surpass the most skilled human players in classic games such as Go, or commercial computer games such as Starcraft. We review the current state-of-the-art through the lens of wargaming, and ask firstly what features of wargames distinguish them from the usual AI testbeds, and secondly which recent AI advances are best suited to address these wargame-specific features.

Clustering genotypes based upon their phenotypic characteristics is used to obtain diverse sets of parents that are useful in their breeding programs. The Hierarchical Clustering (HC) algorithm is the current standard in clustering of phenotypic data. This algorithm suffers from low accuracy and high computational complexity issues. To address the accuracy challenge, we propose the use of Spectral Clustering (SC) algorithm. To make the algorithm computationally cheap, we propose using sampling, specifically, Pivotal Sampling that is probability based. Since application of samplings to phenotypic data has not been explored much, for effective comparison, another sampling technique called Vector Quantization (VQ) is adapted for this data as well. VQ has recently given promising results for genome data. The novelty of our SC with Pivotal Sampling algorithm is in constructing the crucial similarity matrix for the clustering algorithm and defining probabilities for the sampling technique. Although our algorithm can be applied to any plant genotypes, we test it on the phenotypic data obtained from about 2400 Soybean genotypes. SC with Pivotal Sampling achieves substantially more accuracy (in terms of Silhouette Values) than all the other proposed competitive clustering with sampling algorithms (i.e. SC with VQ, HC with Pivotal Sampling, and HC with VQ). The complexities of our SC with Pivotal Sampling algorithm and these three variants are almost same because of the involved sampling. In addition to this, SC with Pivotal Sampling outperforms the standard HC algorithm in both accuracy and computational complexity. We experimentally show that we are up to 45% more accurate than HC in terms of clustering accuracy. The computational complexity of our algorithm is more than a magnitude lesser than HC.

Scalable kernel methods, including kernel ridge regression, often rely on low-rank matrix approximations using the Nystrom method, which involves selecting landmark points from large data sets. The existing approaches to selecting landmarks are typically computationally demanding as they require manipulating and performing computations with large matrices in the input or feature space. In this paper, our contribution is twofold. The first contribution is to propose a novel landmark selection method that promotes diversity using an efficient two-step approach. Our landmark selection technique follows a coarse to fine strategy, where the first step computes importance scores with a single pass over the whole data. The second step performs K-means clustering on the constructed coreset to use the obtained centroids as landmarks. Hence, the introduced method provides tunable trade-offs between accuracy and efficiency. Our second contribution is to investigate the performance of several landmark selection techniques using a novel application of kernel methods for predicting structural responses due to earthquake load and material uncertainties. Our experiments exhibit the merits of our proposed landmark selection scheme against baselines.

Time series forecasting involves collecting and analyzing past observations to develop a model to extrapolate such observations into the future. Forecasting of future events is important in many fields to support decision making as it contributes to reducing the future uncertainty. We propose explainable boosted linear regression (EBLR) algorithm for time series forecasting, which is an iterative method that starts with a base model, and explains the model's errors through regression trees. At each iteration, the path leading to highest error is added as a new variable to the base model. In this regard, our approach can be considered as an improvement over general time series models since it enables incorporating nonlinear features by residuals explanation. More importantly, use of the single rule that contributes to the error most allows for interpretable results. The proposed approach extends to probabilistic forecasting through generating prediction intervals based on the empirical error distribution. We conduct a detailed numerical study with EBLR and compare against various other approaches. We observe that EBLR substantially improves the base model performance through extracted features, and provide a comparable performance to other well established approaches. The interpretability of the model predictions and high predictive accuracy of EBLR makes it a promising method for time series forecasting.

Being able to interpret a machine learning model is a crucial task in many applications of machine learning. Specifically, local interpretability is important in determining why a model makes particular predictions. Despite the recent focus on AI interpretability, there has been a lack of research in local interpretability methods for time series forecasting while the few interpretable methods that exist mainly focus on time series classification tasks. In this study, we propose two novel evaluation metrics for time series forecasting: Area Over the Perturbation Curve for Regression and Ablation Percentage Threshold. These two metrics can measure the local fidelity of local explanation models. We extend the theoretical foundation to collect experimental results on two popular datasets, \textit{Rossmann sales} and \textit{electricity}. Both metrics enable a comprehensive comparison of numerous local explanation models and find which metrics are more sensitive. Lastly, we provide heuristical reasoning for this analysis.