We propose a greedy algorithm to select $N$ important features among $P$ input features for a non-linear prediction problem. The features are selected one by one sequentially, in an iterative loss minimization procedure. We use neural networks as predictors in the algorithm to compute the loss and hence, we refer to our method as neural greedy pursuit (NGP). NGP is efficient in selecting $N$ features when $N \ll P$, and it provides a notion of feature importance in a descending order following the sequential selection procedure. We experimentally show that NGP provides better performance than several feature selection methods such as DeepLIFT and Drop-one-out loss. In addition, we experimentally show a phase transition behavior in which perfect selection of all $N$ features without false positives is possible when the training data size exceeds a threshold.

Adverse events are a serious issue in drug development and many prediction methods using machine learning have been developed. The random split cross-validation is the de facto standard for model building and evaluation in machine learning, but care should be taken in adverse event prediction because this approach does not match to the real-world situation. The time split, which uses the time axis, is considered suitable for real-world prediction. However, the differences in model performance obtained using the time and random splits are not clear due to the lack of the comparable studies. To understand the differences, we compared the model performance between the time and random splits using nine types of compound information as input, eight adverse events as targets, and six machine learning algorithms. The random split showed higher area under the curve values than did the time split for six of eight targets. The chemical spaces of the training and test datasets of the time split were similar, suggesting that the concept of applicability domain is insufficient to explain the differences derived from the splitting. The area under the curve differences were smaller for the protein interaction than for the other datasets. Subsequent detailed analyses suggested the danger of confounding in the use of knowledge-based information in the time split. These findings indicate the importance of understanding the differences between the time and random splits in adverse event prediction and strongly suggest that appropriate use of the splitting strategies and interpretation of results are necessary for the real-world prediction of adverse events. We provide analysis code and datasets used in the present study (https://github.com/mizuno-group/AE_prediction).

As opaque predictive models increasingly impact many areas of modern life, interest in quantifying the importance of a given input variable for making a specific prediction has grown. Recently, there has been a proliferation of model-agnostic methods to measure variable importance (VI) that analyze the difference in predictive power between a full model trained on all variables and a reduced model that excludes the variable(s) of interest. A bottleneck common to these methods is the estimation of the reduced model for each variable (or subset of variables), which is an expensive process that often does not come with theoretical guarantees. In this work, we propose a fast and flexible method for approximating the reduced model with important inferential guarantees. We replace the need for fully retraining a wide neural network by a linearization initialized at the full model parameters. By adding a ridge-like penalty to make the problem convex, we prove that when the ridge penalty parameter is sufficiently large, our method estimates the variable importance measure with an error rate of $O(\frac{1}{\sqrt{n}})$ where $n$ is the number of training samples. We also show that our estimator is asymptotically normal, enabling us to provide confidence bounds for the VI estimates. We demonstrate through simulations that our method is fast and accurate under several data-generating regimes, and we demonstrate its real-world applicability on a seasonal climate forecasting example.

Although a plethora of architectural variants for deep classification has been introduced over time, recent works have found empirical evidence towards similarities in their training process. It has been hypothesized that neural networks converge not only to similar representations, but also exhibit a notion of empirical agreement on which data instances are learned first. Following in the latter works$'$ footsteps, we define a metric to quantify the relationship between such classification agreement over time, and posit that the agreement phenomenon can be mapped to core statistics of the investigated dataset. We empirically corroborate this hypothesis across the CIFAR10, Pascal, ImageNet and KTH-TIPS2 datasets. Our findings indicate that agreement seems to be independent of specific architectures, training hyper-parameters or labels, albeit follows an ordering according to image statistics.

Automating machine learning has achieved remarkable technological developments in recent years, and building an automated machine learning pipeline is now an essential task. The model ensemble is the technique of combining multiple models to get a better and more robust model. However, existing automated machine learning tends to be simplistic in handling the model ensemble, where the ensemble strategy is fixed, such as stacked generalization. There have been many techniques on different ensemble methods, especially ensemble selection, and the fixed ensemble strategy limits the upper limit of the model's performance. In this article, we present a novel framework for automated machine learning. Our framework incorporates advances in dynamic ensemble selection, and to our best knowledge, our approach is the first in the field of AutoML to search and optimize ensemble strategies. In the comparison experiments, our method outperforms the state-of-the-art automated machine learning frameworks with the same CPU time in 42 classification datasets from the OpenML platform. Ablation experiments on our framework validate the effectiveness of our proposed method.

Continuously learning new classes without catastrophic forgetting is a challenging problem for on-device environmental sound classification given the restrictions on computation resources (e.g., model size, running memory). To address this issue, we propose a simple and efficient continual learning method. Our method selects the historical data for the training by measuring the per-sample classification uncertainty. Specifically, we measure the uncertainty by observing how the classification probability of data fluctuates against the parallel perturbations added to the classifier embedding. In this way, the computation cost can be significantly reduced compared with adding perturbation to the raw data. Experimental results on the DCASE 2019 Task 1 and ESC-50 dataset show that our proposed method outperforms baseline continual learning methods on classification accuracy and computational efficiency, indicating our method can efficiently and incrementally learn new classes without the catastrophic forgetting problem for on-device environmental sound classification.

High-end vehicles have been furnished with a number of electronic control units (ECUs), which provide upgrading functions to enhance the driving experience. The controller area network (CAN) is a well-known protocol that connects these ECUs because of its modesty and efficiency. However, the CAN bus is vulnerable to various types of attacks. Although the intrusion detection system (IDS) is proposed to address the security problem of the CAN bus, most previous studies only provide alerts when attacks occur without knowing the specific type of attack. Moreover, an IDS is designed for a specific car model due to diverse car manufacturers. In this study, we proposed a novel deep learning model called supervised contrastive (SupCon) ResNet, which can handle multiple attack identification on the CAN bus. Furthermore, the model can be used to improve the performance of a limited-size dataset using a transfer learning technique. The capability of the proposed model is evaluated on two real car datasets. When tested with the car hacking dataset, the experiment results show that the SupCon ResNet model improves the overall false-negative rates of four types of attack by four times on average, compared to other models. In addition, the model achieves the highest F1 score at 0.9994 on the survival dataset by utilizing transfer learning. Finally, the model can adapt to hardware constraints in terms of memory size and running time.

The design of additive imperceptible perturbations to the inputs of deep classifiers to maximize their misclassification rates is a central focus of adversarial machine learning. An alternative approach is to synthesize adversarial examples from scratch using GAN-like structures, albeit with the use of large amounts of training data. By contrast, this paper considers one-shot synthesis of adversarial examples; the inputs are synthesized from scratch to induce arbitrary soft predictions at the output of pre-trained models, while simultaneously maintaining high similarity to specified inputs. To this end, we present a problem that encodes objectives on the distance between the desired and output distributions of the trained model and the similarity between such inputs and the synthesized examples. We prove that the formulated problem is NP-complete. Then, we advance a generative approach to the solution in which the adversarial examples are obtained as the output of a generative network whose parameters are iteratively updated by optimizing surrogate loss functions for the dual-objective. We demonstrate the generality and versatility of the framework and approach proposed through applications to the design of targeted adversarial attacks, generation of decision boundary samples, and synthesis of low confidence classification inputs. The approach is further extended to an ensemble of models with different soft output specifications. The experimental results verify that the targeted and confidence reduction attack methods developed perform on par with state-of-the-art algorithms.

Typed entailment graphs try to learn the entailment relations between predicates from text and model them as edges between predicate nodes. The construction of entailment graphs usually suffers from severe sparsity and unreliability of distributional similarity. We propose a two-stage method, Entailment Graph with Textual Entailment and Transitivity (EGT2). EGT2 learns local entailment relations by recognizing possible textual entailment between template sentences formed by typed CCG-parsed predicates. Based on the generated local graph, EGT2 then uses three novel soft transitivity constraints to consider the logical transitivity in entailment structures. Experiments on benchmark datasets show that EGT2 can well model the transitivity in entailment graph to alleviate the sparsity issue, and lead to significant improvement over current state-of-the-art methods.

We consider an expected-value ranking and selection problem where all k solutions' simulation outputs depend on a common uncertain input model. Given that the uncertainty of the input model is captured by a probability simplex on a finite support, we define the most probable best (MPB) to be the solution whose probability of being optimal is the largest. To devise an efficient sampling algorithm to find the MPB, we first derive a lower bound to the large deviation rate of the probability of falsely selecting the MPB, then formulate an optimal computing budget allocation (OCBA) problem to find the optimal static sampling ratios for all solution-input model pairs that maximize the lower bound. We devise a series of sequential algorithms that apply interpretable and computationally efficient sampling rules and prove their sampling ratios achieve the optimality conditions for the OCBA problem as the simulation budget increases. The algorithms are benchmarked against a state-of-the-art sequential sampling algorithm designed for contextual ranking and selection problems and demonstrated to have superior empirical performances at finding the MPB.