In some scenarios, classifier requires detecting out-of-distribution samples far from its training data. With desirable characteristics, reconstruction autoencoder-based methods deal with this problem by using input reconstruction error as a metric of novelty vs. normality. We formulate the essence of such approach as a quadruplet domain translation with an intrinsic bias to only query for a proxy of conditional data uncertainty. Accordingly, an improvement direction is formalized as maximumly compressing the autoencoder's latent space while ensuring its reconstructive power for acting as a described domain translator. From it, strategies are introduced including semantic reconstruction, data certainty decomposition and normalized L2 distance to substantially improve original methods, which together establish state-of-the-art performance on various benchmarks, e.g., the FPR@95%TPR of CIFAR-100 vs. TinyImagenet-crop on Wide-ResNet is 0.2%. Importantly, our method works without any additional data, hard-to-implement structure, time-consuming pipeline, and even harming the classification accuracy of known classes.

Segmentation uncertainty models predict a distribution over plausible segmentations for a given input, which they learn from the annotator variation in the training set. However, in practice these annotations can differ systematically in the way they are generated, for example through the use of different labeling tools. This results in datasets that contain both data variability and differing label styles. In this paper, we demonstrate that applying state-of-the-art segmentation uncertainty models on such datasets can lead to model bias caused by the different label styles. We present an updated modelling objective conditioning on labeling style for aleatoric uncertainty estimation, and modify two state-of-the-art-architectures for segmentation uncertainty accordingly. We show with extensive experiments that this method reduces label style bias, while improving segmentation performance, increasing the applicability of segmentation uncertainty models in the wild. We curate two datasets, with annotations in different label styles, which we will make publicly available along with our code upon publication.

Myocardial infarction and heart failure are major cardiovascular diseases that affect millions of people in the US. The morbidity and mortality are highest among patients who develop cardiogenic shock. Early recognition of cardiogenic shock is critical. Prompt implementation of treatment measures can prevent the deleterious spiral of ischemia, low blood pressure, and reduced cardiac output due to cardiogenic shock. However, early identification of cardiogenic shock has been challenging due to human providers' inability to process the enormous amount of data in the cardiac intensive care unit (icu) and lack of an effective risk stratification tool. We developed a deep learning-based risk stratification tool, called CShock, for patients admitted into the cardiac icu with acute decompensated heart failure and/or myocardial infarction to predict onset of cardiogenic shock. To develop and validate CShock, we annotated cardiac icu datasets with physician adjudicated outcomes. CShock achieved an area under the receiver operator characteristic curve (auroc) of 0.820, which substantially outperformed CardShock (auroc 0.519), a well-established risk score for cardiogenic shock prognosis. CShock was externally validated in an independent patient cohort and achieved an auroc of 0.800, demonstrating its generalizability in other cardiac icus.

Detecting malicious activity within an enterprise computer network can be framed as a temporal link prediction task: given a sequence of graphs representing communications between hosts over time, the goal is to predict which edges should--or should not--occur in the future. However, standard temporal link prediction algorithms are ill-suited for computer network monitoring as they do not take account of the peculiar short-term dynamics of computer network activity, which exhibits sharp seasonal variations. In order to build a better model, we propose a source separation-inspired description of computer network activity: at each time step, the observed graph is a mixture of subgraphs representing various sources of activity, and short-term dynamics result from changes in the mixing coefficients. Both qualitative and quantitative experiments demonstrate the validity of our approach.

The estimation of the generalization error of classifiers often relies on a validation set. Such a set is hardly available in few-shot learning scenarios, a highly disregarded shortcoming in the field. In these scenarios, it is common to rely on features extracted from pre-trained neural networks combined with distance-based classifiers such as nearest class mean. In this work, we introduce a Gaussian model of the feature distribution. By estimating the parameters of this model, we are able to predict the generalization error on new classification tasks with few samples. We observe that accurate distance estimates between class-conditional densities are the key to accurate estimates of the generalization performance. Therefore, we propose an unbiased estimator for these distances and integrate it in our numerical analysis. We empirically show that our approach outperforms alternatives such as the leave-one-out cross-validation strategy.

Publicly available collections of drug-like molecules have grown to comprise 10s of billions of possibilities in recent history due to advances in chemical synthesis. Traditional methods for identifying ``hit'' molecules from a large collection of potential drug-like candidates have relied on biophysical theory to compute approximations to the Gibbs free energy of the binding interaction between the drug to its protein target. A major drawback of the approaches is that they require exceptional computing capabilities to consider for even relatively small collections of molecules. Hyperdimensional Computing (HDC) is a recently proposed learning paradigm that is able to leverage low-precision binary vector arithmetic to build efficient representations of the data that can be obtained without the need for gradient-based optimization approaches that are required in many conventional machine learning and deep learning approaches. This algorithmic simplicity allows for acceleration in hardware that has been previously demonstrated for a range of application areas. We consider existing HDC approaches for molecular property classification and introduce two novel encoding algorithms that leverage the extended connectivity fingerprint (ECFP) algorithm. We show that HDC-based inference methods are as much as 90 times more efficient than more complex representative machine learning methods and achieve an acceleration of nearly 9 orders of magnitude as compared to inference with molecular docking. We demonstrate multiple approaches for the encoding of molecular data for HDC and examine their relative performance on a range of challenging molecular property prediction and drug-protein binding classification tasks. Our work thus motivates further investigation into molecular representation learning to develop ultra-efficient pre-screening tools.

Deep Neural Networks (DNN) are vulnerable to adversarial perturbations-small changes crafted deliberately on the input to mislead the model for wrong predictions. Adversarial attacks have disastrous consequences for deep learning-empowered critical applications. Existing defense and detection techniques both require extensive knowledge of the model, testing inputs, and even execution details. They are not viable for general deep learning implementations where the model internal is unknown, a common 'black-box' scenario for model users. Inspired by the fact that electromagnetic (EM) emanations of a model inference are dependent on both operations and data and may contain footprints of different input classes, we propose a framework, EMShepherd, to capture EM traces of model execution, perform processing on traces and exploit them for adversarial detection. Only benign samples and their EM traces are used to train the adversarial detector: a set of EM classifiers and class-specific unsupervised anomaly detectors. When the victim model system is under attack by an adversarial example, the model execution will be different from executions for the known classes, and the EM trace will be different. We demonstrate that our air-gapped EMShepherd can effectively detect different adversarial attacks on a commonly used FPGA deep learning accelerator for both Fashion MNIST and CIFAR-10 datasets. It achieves a 100% detection rate on most types of adversarial samples, which is comparable to the state-of-the-art 'white-box' software-based detectors.

For a self-driving car to operate reliably, its perceptual system must generalize to the end-user's environment -- ideally without additional annotation efforts. One potential solution is to leverage unlabeled data (e.g., unlabeled LiDAR point clouds) collected from the end-users' environments (i.e. target domain) to adapt the system to the difference between training and testing environments. While extensive research has been done on such an unsupervised domain adaptation problem, one fundamental problem lingers: there is no reliable signal in the target domain to supervise the adaptation process. To overcome this issue we observe that it is easy to collect unsupervised data from multiple traversals of repeated routes. While different from conventional unsupervised domain adaptation, this assumption is extremely realistic since many drivers share the same roads. We show that this simple additional assumption is sufficient to obtain a potent signal that allows us to perform iterative self-training of 3D object detectors on the target domain. Concretely, we generate pseudo-labels with the out-of-domain detector but reduce false positives by removing detections of supposedly mobile objects that are persistent across traversals. Further, we reduce false negatives by encouraging predictions in regions that are not persistent. We experiment with our approach on two large-scale driving datasets and show remarkable improvement in 3D object detection of cars, pedestrians, and cyclists, bringing us a step closer to generalizable autonomous driving.

We propose an approach for adapting the DeBERTa model for electronic health record (EHR) tasks using domain adaptation. We pretrain a small DeBERTa model on a dataset consisting of MIMIC-III discharge summaries, clinical notes, radiology reports, and PubMed abstracts. We compare this model's performance with a DeBERTa model pre-trained on clinical texts from our institutional EHR (MeDeBERTa) and an XGBoost model. We evaluate performance on three benchmark tasks for emergency department outcomes using the MIMIC-IV-ED dataset. We preprocess the data to convert it into text format and generate four versions of the original datasets to compare data processing and data inclusion. The results show that our proposed approach outperforms the alternative models on two of three tasks (p<0.001) and matches performance on the third task, with the use of descriptive columns improving performance over the original column names.

An additive manufacturing (AM) process, like laser powder bed fusion, allows for the fabrication of objects by spreading and melting powder in layers until a freeform part shape is created. In order to improve the properties of the material involved in the AM process, it is important to predict the material characterization property as a function of the processing conditions. In thermoelectric materials, the power factor is a measure of how efficiently the material can convert heat to electricity. While earlier works have predicted the material characterization properties of different thermoelectric materials using various techniques, implementation of machine learning models to predict the power factor of bismuth telluride (Bi2Te3) during the AM process has not been explored. This is important as Bi2Te3 is a standard material for low temperature applications. Thus, we used data about manufacturing processing parameters involved and in-situ sensor monitoring data collected during AM of Bi2Te3, to train different machine learning models in order to predict its thermoelectric power factor. We implemented supervised machine learning techniques using 80% training and 20% test data and further used the permutation feature importance method to identify important processing parameters and in-situ sensor features which were best at predicting power factor of the material. Ensemble-based methods like random forest, AdaBoost classifier, and bagging classifier performed the best in predicting power factor with the highest accuracy of 90% achieved by the bagging classifier model. Additionally, we found the top 15 processing parameters and in-situ sensor features to characterize the material manufacturing property like power factor. These features could further be optimized to maximize power factor of the thermoelectric material and improve the quality of the products built using this material.