A Large-scale Study on Unsupervised Outlier Model Selection: Evaluating the Internal Model Evaluation Strategies

Given an unsupervised outlier detection task, how should one select a detection algorithm as well as its hyperparameters (jointly called a model)? Unsupervised model selection is notoriously difficult, in the absence of hold-out validation data with ground-truth labels. Therefore, the problem is vastly understudied. In this work, we study the feasibility of employing internal model evaluation strategies for selecting a model for outlier detection. These so-called internal strategies solely rely on the input data (without labels) and the output (outlier scores) of the candidate models. We setup (and open-source) a large testbed with 39 detection tasks and 297 candidate models comprised of 8 detectors and various hyperparameter configurations. We evaluate 7 different strategies on their ability to discriminate between models w.r.t. detection performance, without using any labels. Our study reveals room for progress -- we find that none would be practically useful, as they select models only comparable to a state-of-the-art detector (with random configuration).

PointBA: Towards Backdoor Attacks in 3D Point Cloud

3D deep learning has been increasingly more popular for a variety of tasks including many safety-critical applications. However, recently several works raise the security issues of 3D deep nets. Although most of these works consider adversarial attacks, we identify that backdoor attack is indeed a more serious threat to 3D deep learning systems but remains unexplored. We present the backdoor attacks in 3D with a unified framework that exploits the unique properties of 3D data and networks. In particular, we design two attack approaches: the poison-label attack and the clean-label attack. The first one is straightforward and effective in practice, while the second one is more sophisticated assuming there are certain data inspections. The attack algorithms are mainly motivated and developed by 1) the recent discovery of 3D adversarial samples which demonstrate the vulnerability of 3D deep nets under spatial transformations; 2) the proposed feature disentanglement technique that manipulates the feature of the data through optimization methods and its potential to embed a new task. Extensive experiments show the efficacy of the poison-label attack with over 95% success rate across several 3D datasets and models, and the ability of clean-label attack against data filtering with around 50% success rate. Our proposed backdoor attack in 3D point cloud is expected to perform as a baseline for improving the robustness of 3D deep models.

HufuNet: Embedding the Left Piece as Watermark and Keeping the Right Piece for Ownership Verification in Deep Neural Networks

Due to the wide use of highly-valuable and large-scale deep neural networks (DNNs), it becomes crucial to protect the intellectual property of DNNs so that the ownership of disputed or stolen DNNs can be verified. Most existing solutions embed backdoors in DNN model training such that DNN ownership can be verified by triggering distinguishable model behaviors with a set of secret inputs. However, such solutions are vulnerable to model fine-tuning and pruning. They also suffer from fraudulent ownership claim as attackers can discover adversarial samples and use them as secret inputs to trigger distinguishable behaviors from stolen models. To address these problems, we propose a novel DNN watermarking solution, named HufuNet, for protecting the ownership of DNN models. We evaluate HufuNet rigorously on four benchmark datasets with five popular DNN models, including convolutional neural network (CNN) and recurrent neural network (RNN). The experiments demonstrate HufuNet is highly robust against model fine-tuning/pruning, kernels cutoff/supplement, functionality-equivalent attack, and fraudulent ownership claims, thus highly promising to protect large-scale DNN models in the real-world.

Therapeutics Data Commons: Machine Learning Datasets and Tasks for Therapeutics

Machine learning for therapeutics is an emerging field with incredible opportunities for innovation and expansion. Despite the initial success, many key challenges remain open. Here, we introduce Therapeutics Data Commons (TDC), the first unifying framework to systematically access and evaluate machine learning across the entire range of therapeutics. At its core, TDC is a collection of curated datasets and learning tasks that can translate algorithmic innovation into biomedical and clinical implementation. To date, TDC includes 66 machine learning-ready datasets from 22 learning tasks, spanning the discovery and development of safe and effective medicines. TDC also provides an ecosystem of tools, libraries, leaderboards, and community resources, including data functions, strategies for systematic model evaluation, meaningful data splits, data processors, and molecule generation oracles. All datasets and learning tasks are integrated and accessible via an open-source library. We envision that TDC can facilitate algorithmic and scientific advances and accelerate development, validation, and transition into production and clinical implementation. TDC is a continuous, open-source initiative, and we invite contributions from the research community. TDC is publicly available at https://tdcommons.ai.

PyHealth: A Python Library for Health Predictive Models

Despite the explosion of interest in healthcare AI research, the reproducibility and benchmarking of those research works are often limited due to the lack of standard benchmark datasets and diverse evaluation metrics. To address this reproducibility challenge, we develop PyHealth, an open-source Python toolbox for developing various predictive models on healthcare data. PyHealth consists of data preprocessing module, predictive modeling module, and evaluation module. The target users of PyHealth are both computer science researchers and healthcare data scientists. With PyHealth, they can conduct complex machine learning pipelines on healthcare datasets with fewer than ten lines of code. The data preprocessing module enables the transformation of complex healthcare datasets such as longitudinal electronic health records, medical images, continuous signals (e.g., electrocardiogram), and clinical notes into machine learning friendly formats. The predictive modeling module provides more than 30 machine learning models, including established ensemble trees and deep neural network-based approaches, via a unified but extendable API designed for both researchers and practitioners. The evaluation module provides various evaluation strategies (e.g., cross-validation and train-validation-test split) and predictive model metrics. With robustness and scalability in mind, best practices such as unit testing, continuous integration, code coverage, and interactive examples are introduced in the library's development. PyHealth can be installed through the Python Package Index (PyPI) or https://github.com/yzhao062/PyHealth .

TSGCNet: Discriminative Geometric Feature Learning with Two-Stream GraphConvolutional Network for 3D Dental Model Segmentation

The ability to segment teeth precisely from digitized 3D dental models is an essential task in computer-aided orthodontic surgical planning. To date, deep learning based methods have been popularly used to handle this task. State-of-the-art methods directly concatenate the raw attributes of 3D inputs, namely coordinates and normal vectors of mesh cells, to train a single-stream network for fully-automated tooth segmentation. This, however, has the drawback of ignoring the different geometric meanings provided by those raw attributes. This issue might possibly confuse the network in learning discriminative geometric features and result in many isolated false predictions on the dental model. Against this issue, we propose a two-stream graph convolutional network (TSGCNet) to learn multi-view geometric information from different geometric attributes. Our TSGCNet adopts two graph-learning streams, designed in an input-aware fashion, to extract more discriminative high-level geometric representations from coordinates and normal vectors, respectively. These feature representations learned from the designed two different streams are further fused to integrate the multi-view complementary information for the cell-wise dense prediction task. We evaluate our proposed TSGCNet on a real-patient dataset of dental models acquired by 3D intraoral scanners, and experimental results demonstrate that our method significantly outperforms state-of-the-art methods for 3D shape segmentation.

Automating Outlier Detection via Meta-Learning

Given an unsupervised outlier detection (OD) task on a new dataset, how can we automatically select a good outlier detection method and its hyperparameter(s) (collectively called a model)? Thus far, model selection for OD has been a "black art"; as any model evaluation is infeasible due to the lack of (i) hold-out data with labels, and (ii) a universal objective function. In this work, we develop the first principled data-driven approach to model selection for OD, called MetaOD, based on meta-learning. MetaOD capitalizes on the past performances of a large body of detection models on existing outlier detection benchmark datasets, and carries over this prior experience to automatically select an effective model to be employed on a new dataset. To capture task similarity, we introduce specialized meta-features that quantify outlying characteristics of a dataset. Through comprehensive experiments, we show the effectiveness of MetaOD in selecting a detection model that significantly outperforms the most popular outlier detectors (e.g., LOF and iForest) as well as various state-of-the-art unsupervised meta-learners while being extremely fast. To foster reproducibility and further research on this new problem, we open-source our entire meta-learning system, benchmark environment, and testbed datasets.

SYNC: A Copula based Framework for Generating Synthetic Data from Aggregated Sources

A synthetic dataset is a data object that is generated programmatically, and it may be valuable to creating a single dataset from multiple sources when direct collection is difficult or costly. Although it is a fundamental step for many data science tasks, an efficient and standard framework is absent. In this paper, we study a specific synthetic data generation task called downscaling, a procedure to infer high-resolution, harder-to-collect information (e.g., individual level records) from many low-resolution, easy-to-collect sources, and propose a multi-stage framework called SYNC (Synthetic Data Generation via Gaussian Copula). For given low-resolution datasets, the central idea of SYNC is to fit Gaussian copula models to each of the low-resolution datasets in order to correctly capture dependencies and marginal distributions, and then sample from the fitted models to obtain the desired high-resolution subsets. Predictive models are then used to merge sampled subsets into one, and finally, sampled datasets are scaled according to low-resolution marginal constraints. We make four key contributions in this work: 1) propose a novel framework for generating individual level data from aggregated data sources by combining state-of-the-art machine learning and statistical techniques, 2) perform simulation studies to validate SYNC's performance as a synthetic data generation algorithm, 3) demonstrate its value as a feature engineering tool, as well as an alternative to data collection in situations where gathering is difficult through two real-world datasets, 4) release an easy-to-use framework implementation for reproducibility and scalability at the production level that easily incorporates new data.

COPOD: Copula-Based Outlier Detection

Outlier detection refers to the identification of rare items that are deviant from the general data distribution. Existing approaches suffer from high computational complexity, low predictive capability, and limited interpretability. As a remedy, we present a novel outlier detection algorithm called COPOD, which is inspired by copulas for modeling multivariate data distribution. COPOD first constructs an empirical copula, and then uses it to predict tail probabilities of each given data point to determine its level of "extremeness". Intuitively, we think of this as calculating an anomalous p-value. This makes COPOD both parameter-free, highly interpretable, and computationally efficient. In this work, we make three key contributions, 1) propose a novel, parameter-free outlier detection algorithm with both great performance and interpretability, 2) perform extensive experiments on 30 benchmark datasets to show that COPOD outperforms in most cases and is also one of the fastest algorithms, and 3) release an easy-to-use Python implementation for reproducibility.

TODS: An Automated Time Series Outlier Detection System

We present TODS, an automated Time Series Outlier Detection System for research and industrial applications. TODS is a highly modular system that supports easy pipeline construction. The basic building block of TODS is primitive, which is an implementation of a function with hyperparameters. TODS currently supports 70 primitives, including data processing, time series processing, feature analysis, detection algorithms, and a reinforcement module. Users can freely construct a pipeline using these primitives and perform end- to-end outlier detection with the constructed pipeline. TODS provides a Graphical User Interface (GUI), where users can flexibly design a pipeline with drag-and-drop. Moreover, a data-driven searcher is provided to automatically discover the most suitable pipelines given a dataset. TODS is released under Apache 2.0 license at https://github.com/datamllab/tods.