James Caverlee is a former Research Intern in the Data Science & Systems Security department at NEC Laboratories America, Inc., while studying at Texas A&M University.

Posts

Learning Disentangled Equivariant Representation for Explicitly Controllable 3D Molecule Generation

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We consider the conditional generation of 3D drug-like molecules with explicit control over molecular properties such as drug-like properties (e.g., Quantitative Estimate of Druglikenessor Synthetic Accessibility score) and effectively binding to specific protein sites. To tackle this problem, we propose an E(3)-equivariant Wasserstein autoencoder and factorize thelatent space of our generative model into two disentangled aspects: molecular properties and the remaining structural context of 3D molecules. Our model ensures explicit control over these molecular attributes while maintaining equivariance of coordinate representation and invariance of data likelihood. Furthermore, we introduce a novel alignment-based coordinate loss to adapt equivariant networks for auto-regressive denovo 3D molecule generation from scratch. Extensive experiments validate our model’s effectiveness on property-guidedand context-guided molecule generation, both for de-novo 3D molecule design and structure-based drug discovery against protein targets.

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Behavior-based Community Detection: Application to Host Assessment in Enterprise Information Networks

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Behavior-based Community Detection: Application to Host Assessment in Enterprise Information Networks Community detection in complex networks is a fundamental problem that attracts much attention across various disciplines. Previous studies have been mostly focusing on external connections between nodes (i.e., topology structure) in the network whereas largely ignoring internal intricacies (i.e., local behavior) of each node. A pair of nodes without any interaction can still share similar internal behaviors. For example, in an enterprise information network, compromised computers controlled by the same intruder often demonstrate similar abnormal behaviors even if they do not connect with each other. In this paper, we study the problem of community detection in enterprise information networks, where large-scale internal events and external events coexist on each host. The discovered host communities, capturing behavioral affinity, can benefit many comparative analysis tasks such as host anomaly assessment. In particular, we propose a novel community detection framework to identify behavior-based host communities in enterprise information networks, purely based on large-scale heterogeneous event data. We continue proposing an efficient method for assessing host’s anomaly level by leveraging the detected host communities. Experimental results on enterprise networks demonstrate the effectiveness of our model.

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