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Shyam Visweswaran

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Machine Learning Quantitative Methods Artificial Intelligence Biomolecules cs.CY math.ST Methodology Molecular Networks Statistics Theory

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preprint2026arXiv

Conditional anomaly detection methods for patient-management alert systems

Anomaly detection methods can be very useful in identifying unusual or interesting patterns in data. A recently proposed conditional anomaly detection framework extends anomaly detection to the problem of identifying anomalous patterns on a subset of attributes in the data. The anomaly always depends (is conditioned) on the value of remaining attributes. The work presented in this paper focuses on instance-based methods for detecting conditional anomalies. The methods rely on the distance metric to identify examples in the dataset that are most critical for detecting the anomaly. We investigate various metrics and metric learning methods to optimize the performance of the instance-based anomaly detection methods. We show the benefits of the instance-based methods on two real-world detection problems: detection of unusual admission decisions for patients with the community-acquired pneumonia and detection of unusual orders of an HPF4 test that is used to confirm Heparin induced thrombocytopenia - a life-threatening condition caused by the Heparin therapy.

preprint2026arXiv

Conditional outlier detection for clinical alerting

We develop and evaluate a data-driven approach for detecting unusual (anomalous) patient-management actions using past patient cases stored in an electronic health record (EHR) system. Our hypothesis is that patient-management actions that are unusual with respect to past patients may be due to a potential error and that it is worthwhile to raise an alert if such a condition is encountered. We evaluate this hypothesis using data obtained from the electronic health records of 4,486 post-cardiac surgical patients. We base the evaluation on the opinions of a panel of experts. The results support that anomaly-based alerting can have reasonably low false alert rates and that stronger anomalies are correlated with higher alert rates.

preprint2026arXiv

Evidence-based anomaly detection in clinical domains

Anomaly detection methods can be very useful in identifying interesting or concerning events. In this work, we develop and examine new probabilistic anomaly detection methods that let us evaluate management decisions for a specific patient and identify those decisions that are highly unusual with respect to patients with the same or similar condition. The statistics used in this detection are derived from probabilistic models such as Bayesian networks that are learned from a database of past patient cases. We apply our methods to the problem of identifying unusual patient-management decisions in post-surgical cardiac patients.

preprint2026arXiv

Outlier detection for patient monitoring and alerting

We develop and evaluate a data-driven approach for detecting unusual (anomalous) patient-management decisions using past patient cases stored in electronic health records (EHRs). Our hypothesis is that a patient-management decision that is unusual with respect to past patient care may be due to an error and that it is worthwhile to generate an alert if such a decision is encountered. We evaluate this hypothesis using data obtained from EHRs of 4486 post-cardiac surgical patients and a subset of 222 alerts generated from the data. We base the evaluation on the opinions of a panel of experts. The results of the study support our hypothesis that the outlier-based alerting can lead to promising true alert rates. We observed true alert rates that ranged from 25\% to 66\% for a variety of patient-management actions, with 66\% corresponding to the strongest outliers.

preprint2022arXiv

Hyperbolic Molecular Representation Learning for Drug Repositioning

Learning accurate drug representations is essential for task such as computational drug repositioning. A drug hierarchy is a valuable source that encodes knowledge of relations among drugs in a tree-like structure where drugs that act on the same organs, treat the same disease, or bind to the same biological target are grouped together. However, its utility in learning drug representations has not yet been explored, and currently described drug representations cannot place novel molecules in a drug hierarchy. Here, we develop a semi-supervised drug embedding that incorporates two sources of information: (1) underlying chemical grammar that is inferred from chemical structures of drugs and drug-like molecules (unsupervised), and (2) hierarchical relations that are encoded in an expert-crafted hierarchy of approved drugs (supervised). We use the Variational Auto-Encoder (VAE) framework to encode the chemical structures of molecules and use the drug-drug similarity information obtained from the hierarchy to induce the clustering of drugs in hyperbolic space. The hyperbolic space is amenable for encoding hierarchical relations. Our qualitative results support that the learned drug embedding can induce the hierarchical relations among drugs. We demonstrate that the learned drug embedding can be used for drug repositioning.

preprint2020arXiv

Semi-Supervised Hierarchical Drug Embedding in Hyperbolic Space

Learning accurate drug representation is essential for tasks such as computational drug repositioning and prediction of drug side-effects. A drug hierarchy is a valuable source that encodes human knowledge of drug relations in a tree-like structure where drugs that act on the same organs, treat the same disease, or bind to the same biological target are grouped together. However, its utility in learning drug representations has not yet been explored, and currently described drug representations cannot place novel molecules in a drug hierarchy. Here, we develop a semi-supervised drug embedding that incorporates two sources of information: (1) underlying chemical grammar that is inferred from molecular structures of drugs and drug-like molecules (unsupervised), and (2) hierarchical relations that are encoded in an expert-crafted hierarchy of approved drugs (supervised). We use the Variational Auto-Encoder (VAE) framework to encode the chemical structures of molecules and use the knowledge-based drug-drug similarity to induce the clustering of drugs in hyperbolic space. The hyperbolic space is amenable for encoding hierarchical concepts. Both quantitative and qualitative results support that the learned drug embedding can accurately reproduce the chemical structure and induce the hierarchical relations among drugs. Furthermore, our approach can infer the pharmacological properties of novel molecules by retrieving similar drugs from the embedding space. We demonstrate that the learned drug embedding can be used to find new uses for existing drugs and to discover side-effects. We show that it significantly outperforms baselines in both tasks.

preprint2015arXiv

Markov Boundary Discovery with Ridge Regularized Linear Models

Ridge regularized linear models (RRLMs), such as ridge regression and the SVM, are a popular group of methods that are used in conjunction with coefficient hypothesis testing to discover explanatory variables with a significant multivariate association to a response. However, many investigators are reluctant to draw causal interpretations of the selected variables due to the incomplete knowledge of the capabilities of RRLMs in causal inference. Under reasonable assumptions, we show that a modified form of RRLMs can get very close to identifying a subset of the Markov boundary by providing a worst-case bound on the space of possible solutions. The results hold for any convex loss, even when the underlying functional relationship is nonlinear, and the solution is not unique. Our approach combines ideas in Markov boundary and sufficient dimension reduction theory. Experimental results show that the modified RRLMs are competitive against state-of-the-art algorithms in discovering part of the Markov boundary from gene expression data.

preprint2014arXiv

Counting Markov Blanket Structures

Learning Markov blanket (MB) structures has proven useful in performing feature selection, learning Bayesian networks (BNs), and discovering causal relationships. We present a formula for efficiently determining the number of MB structures given a target variable and a set of other variables. As expected, the number of MB structures grows exponentially. However, we show quantitatively that there are many fewer MB structures that contain the target variable than there are BN structures that contain it. In particular, the ratio of BN structures to MB structures appears to increase exponentially in the number of variables.

preprint2014arXiv

Dependence versus Conditional Dependence in Local Causal Discovery from Gene Expression Data

Motivation: Algorithms that discover variables which are causally related to a target may inform the design of experiments. With observational gene expression data, many methods discover causal variables by measuring each variable's degree of statistical dependence with the target using dependence measures (DMs). However, other methods measure each variable's ability to explain the statistical dependence between the target and the remaining variables in the data using conditional dependence measures (CDMs), since this strategy is guaranteed to find the target's direct causes, direct effects, and direct causes of the direct effects in the infinite sample limit. In this paper, we design a new algorithm in order to systematically compare the relative abilities of DMs and CDMs in discovering causal variables from gene expression data. Results: The proposed algorithm using a CDM is sample efficient, since it consistently outperforms other state-of-the-art local causal discovery algorithms when samples sizes are small. However, the proposed algorithm using a CDM outperforms the proposed algorithm using a DM only when sample sizes are above several hundred. These results suggest that accurate causal discovery from gene expression data using current CDM-based algorithms requires datasets with at least several hundred samples. Availability: The proposed algorithm is freely available at https://github.com/ericstrobl/DvCD.

preprint2014arXiv

Markov Blanket Ranking using Kernel-based Conditional Dependence Measures

Developing feature selection algorithms that move beyond a pure correlational to a more causal analysis of observational data is an important problem in the sciences. Several algorithms attempt to do so by discovering the Markov blanket of a target, but they all contain a forward selection step which variables must pass in order to be included in the conditioning set. As a result, these algorithms may not consider all possible conditional multivariate combinations. We improve on this limitation by proposing a backward elimination method that uses a kernel-based conditional dependence measure to identify the Markov blanket in a fully multivariate fashion. The algorithm is easy to implement and compares favorably to other methods on synthetic and real datasets.

preprint2013arXiv

Deep Multiple Kernel Learning

Deep learning methods have predominantly been applied to large artificial neural networks. Despite their state-of-the-art performance, these large networks typically do not generalize well to datasets with limited sample sizes. In this paper, we take a different approach by learning multiple layers of kernels. We combine kernels at each layer and then optimize over an estimate of the support vector machine leave-one-out error rather than the dual objective function. Our experiments on a variety of datasets show that each layer successively increases performance with only a few base kernels.

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