pwc-archive/papers-with-abstracts huggingface dataset:
FlowPool: Pooling Graph Representations with Wasserstein Gradient Flows
Authors: Effrosyni Simou
Date: 2021-12-18 00:00:00
Tasks: Graph Classification

In several machine learning tasks for graph structured data, the graphs under consideration may be composed of a varying number of nodes. Therefore, it is necessary to design pooling methods that aggregate the graph representations of varying size to representations of fixed size which can be used in downstream tasks, such as graph classification. Existing graph pooling methods offer no guarantee with regards to the similarity of a graph representation and its pooled version. In this work, we address this limitation by proposing FlowPool, a pooling method that optimally preserves the statistics of a graph representation to its pooled counterpart by minimising their Wasserstein distance. This is achieved by performing a Wasserstein gradient flow with respect to the pooled graph representation. Our method relies on a versatile implementation which can take into account the geometry of the representation space through any ground cost and computes the gradient of the Wasserstein distance with automatic differentiation. We propose the differentiation of the Wasserstein flow layer using an implicit differentiation scheme. Therefore, our pooling method is amenable to automatic differentiation and can be integrated in end-to-end deep learning architectures. Further, FlowPool is invariant to permutations and can therefore be combined with permutation equivariant feature extraction layers in GNNs in order to obtain predictions that are independent of the ordering of the nodes. Experimental results demonstrate that our method leads to an increase in performance compared to existing pooling methods when evaluated on graph classification.
Gaussian Process Regression With Interpretable Sample-Wise Feature Weights
Authors: Yuya Yoshikawa, Tomoharu Iwata
Date: 2021-12-10 00:00:00
Proceeding: IEEE Transactions on Neural Networks and Learning Systems 2021 12
Tasks: Explainable artificial intelligence, Gaussian Processes, GPR, Interpretable Machine Learning, Prediction, regression

Gaussian process regression (GPR) is a fundamental model used in machine learning (ML). Due to its accurate prediction with uncertainty and versatility in handling various data structures via kernels, GPR has been successfully used in various applications. However, in GPR, how the features of an input contribute to its prediction cannot be interpreted. Here, we propose GPR with local explanation, which reveals the feature contributions to the prediction of each sample while maintaining the predictive performance of GPR. In the proposed model, both the prediction and explanation for each sample are performed using an easy-to-interpret locally linear model. The weight vector of the locally linear model is assumed to be generated from multivariate Gaussian process priors. The hyperparameters of the proposed models are estimated by maximizing the marginal likelihood. For a new test sample, the proposed model can predict the values of its target variable and weight vector, as well as their uncertainties, in a closed form. Experimental results on various benchmark datasets verify that the proposed model can achieve predictive performance comparable to those of GPR and superior to that of existing interpretable models and can achieve higher interpretability than them, both quantitatively and qualitatively.
ECRECer: Enzyme Commission Number Recommendation and Benchmarking based on Multiagent Dual-core Learning
Authors: Zhenkun Shi, Qianqian Yuan, Ruoyu Wang, Hoaran Li, Xiaoping Liao, Hongwu Ma
Date: 2022-02-08 00:00:00
Tasks: Benchmarking, Language Modelling, Protein Language Model

Enzyme Commission (EC) numbers, which associate a protein sequence with the biochemical reactions it catalyzes, are essential for the accurate understanding of enzyme functions and cellular metabolism. Many ab-initio computational approaches were proposed to predict EC numbers for given input sequences directly. However, the prediction performance (accuracy, recall, precision), usability, and efficiency of existing methods still have much room to be improved. Here, we report ECRECer, a cloud platform for accurately predicting EC numbers based on novel deep learning techniques. To build ECRECer, we evaluate different protein representation methods and adopt a protein language model for protein sequence embedding. After embedding, we propose a multi-agent hierarchy deep learning-based framework to learn the proposed tasks in a multi-task manner. Specifically, we used an extreme multi-label classifier to perform the EC prediction and employed a greedy strategy to integrate and fine-tune the final model. Comparative analyses against four representative methods demonstrate that ECRECer delivers the highest performance, which improves accuracy and F1 score by 70% and 20% over the state-of-the-the-art, respectively. With ECRECer, we can annotate numerous enzymes in the Swiss-Prot database with incomplete EC numbers to their full fourth level. Take UniPort protein "A0A0U5GJ41" as an example (1.14.-.-), ECRECer annotated it with "1.14.11.38", which supported by further protein structure analysis based on AlphaFold2. Finally, we established a webserver (https://ecrecer.biodesign.ac.cn) and provided an offline bundle to improve usability.
Differentiable N-gram Objective on Abstractive Summarization
Authors: Yunqi Zhu, Xuebing Yang, Yuanyuan Wu, Mingjin Zhu, Wensheng Zhang
Date: 2022-02-08 00:00:00
Tasks: Abstractive Text Summarization, Language Modeling, Language Modelling

ROUGE is a standard automatic evaluation metric based on n-grams for sequence-to-sequence tasks, while cross-entropy loss is an essential objective of neural network language model that optimizes at a unigram level. We present differentiable n-gram objectives, attempting to alleviate the discrepancy between training criterion and evaluating criterion. The objective maximizes the probabilistic weight of matched sub-sequences, and the novelty of our work is the objective weights the matched sub-sequences equally and does not ceil the number of matched sub-sequences by the ground truth count of n-grams in reference sequence. We jointly optimize cross-entropy loss and the proposed objective, providing decent ROUGE score enhancement over abstractive summarization dataset CNN/DM and XSum, outperforming alternative n-gram objectives.
STC: Spatio-Temporal Contrastive Learning for Video Instance Segmentation
Authors: Zhengkai Jiang, Zhangxuan Gu, Jinlong Peng, Hang Zhou, Liang Liu, Yabiao Wang, Ying Tai, Chengjie Wang, Liqing Zhang
Date: 2022-02-08 00:00:00
Tasks: Contrastive Learning, Instance Segmentation, Segmentation, Semantic Segmentation, Video Instance Segmentation

Video Instance Segmentation (VIS) is a task that simultaneously requires classification, segmentation, and instance association in a video. Recent VIS approaches rely on sophisticated pipelines to achieve this goal, including RoI-related operations or 3D convolutions. In contrast, we present a simple and efficient single-stage VIS framework based on the instance segmentation method CondInst by adding an extra tracking head. To improve instance association accuracy, a novel bi-directional spatio-temporal contrastive learning strategy for tracking embedding across frames is proposed. Moreover, an instance-wise temporal consistency scheme is utilized to produce temporally coherent results. Experiments conducted on the YouTube-VIS-2019, YouTube-VIS-2021, and OVIS-2021 datasets validate the effectiveness and efficiency of the proposed method. We hope the proposed framework can serve as a simple and strong alternative for many other instance-level video association tasks.
DALL-Eval: Probing the Reasoning Skills and Social Biases of Text-to-Image Generation Models
Authors: Jaemin Cho, Abhay Zala, Mohit Bansal
Date: 2022-02-08 00:00:00
Proceeding: ICCV 2023 1
Tasks: Diagnostic, Image Captioning, Image Classification, Image Generation, Language Modelling, Object, Object Counting, Object Recognition, Relation, Retrieval, Text Retrieval, Text to Image Generation, Text-to-Image Generation, Visual Reasoning

Recently, DALL-E, a multimodal transformer language model, and its variants, including diffusion models, have shown high-quality text-to-image generation capabilities. However, despite the realistic image generation results, there has not been a detailed analysis of how to evaluate such models. In this work, we investigate the visual reasoning capabilities and social biases of different text-to-image models, covering both multimodal transformer language models and diffusion models. First, we measure three visual reasoning skills: object recognition, object counting, and spatial relation understanding. For this, we propose PaintSkills, a compositional diagnostic evaluation dataset that measures these skills. Despite the high-fidelity image generation capability, a large gap exists between the performance of recent models and the upper bound accuracy in object counting and spatial relation understanding skills. Second, we assess the gender and skin tone biases by measuring the gender/skin tone distribution of generated images across various professions and attributes. We demonstrate that recent text-to-image generation models learn specific biases about gender and skin tone from web image-text pairs. We hope our work will help guide future progress in improving text-to-image generation models on visual reasoning skills and learning socially unbiased representations. Code and data: https://github.com/j-min/DallEval
Provable Reinforcement Learning with a Short-Term Memory
Authors: Yonathan Efroni, Chi Jin, Akshay Krishnamurthy, Sobhan Miryoosefi
Date: 2022-02-08 00:00:00
Tasks: Decision Making, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Sequential Decision Making

Real-world sequential decision making problems commonly involve partial observability, which requires the agent to maintain a memory of history in order to infer the latent states, plan and make good decisions. Coping with partial observability in general is extremely challenging, as a number of worst-case statistical and computational barriers are known in learning Partially Observable Markov Decision Processes (POMDPs). Motivated by the problem structure in several physical applications, as well as a commonly used technique known as "frame stacking", this paper proposes to study a new subclass of POMDPs, whose latent states can be decoded by the most recent history of a short length $m$. We establish a set of upper and lower bounds on the sample complexity for learning near-optimal policies for this class of problems in both tabular and rich-observation settings (where the number of observations is enormous). In particular, in the rich-observation setting, we develop new algorithms using a novel "moment matching" approach with a sample complexity that scales exponentially with the short length $m$ rather than the problem horizon, and is independent of the number of observations. Our results show that a short-term memory suffices for reinforcement learning in these environments.
Computing Rule-Based Explanations of Machine Learning Classifiers using Knowledge Graphs
Authors: Edmund Dervakos, Orfeas Menis-Mastromichalakis, Alexandros Chortaras, Giorgos Stamou
Date: 2022-02-08 00:00:00
Tasks: BIG-bench Machine Learning, Form, Knowledge Graphs

The use of symbolic knowledge representation and reasoning as a way to resolve the lack of transparency of machine learning classifiers is a research area that lately attracts many researchers. In this work, we use knowledge graphs as the underlying framework providing the terminology for representing explanations for the operation of a machine learning classifier. In particular, given a description of the application domain of the classifier in the form of a knowledge graph, we introduce a novel method for extracting and representing black-box explanations of its operation, in the form of first-order logic rules expressed in the terminology of the knowledge graph.
Bingham Policy Parameterization for 3D Rotations in Reinforcement Learning
Authors: Stephen James, Pieter Abbeel
Date: 2022-02-08 00:00:00
Tasks: continuous-control, Continuous Control, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL), Robot Manipulation

We propose a new policy parameterization for representing 3D rotations during reinforcement learning. Today in the continuous control reinforcement learning literature, many stochastic policy parameterizations are Gaussian. We argue that universally applying a Gaussian policy parameterization is not always desirable for all environments. One such case in particular where this is true are tasks that involve predicting a 3D rotation output, either in isolation, or coupled with translation as part of a full 6D pose output. Our proposed Bingham Policy Parameterization (BPP) models the Bingham distribution and allows for better rotation (quaternion) prediction over a Gaussian policy parameterization in a range of reinforcement learning tasks. We evaluate BPP on the rotation Wahba problem task, as well as a set of vision-based next-best pose robot manipulation tasks from RLBench. We hope that this paper encourages more research into developing other policy parameterization that are more suited for particular environments, rather than always assuming Gaussian.
Social-DualCVAE: Multimodal Trajectory Forecasting Based on Social Interactions Pattern Aware and Dual Conditional Variational Auto-Encoder
Authors: Jiashi Gao, Xinming Shi, James J. Q. Yu
Date: 2022-02-08 00:00:00
Tasks: Trajectory Forecasting, Trajectory Prediction

Pedestrian trajectory forecasting is a fundamental task in multiple utility areas, such as self-driving, autonomous robots, and surveillance systems. The future trajectory forecasting is multi-modal, influenced by physical interaction with scene contexts and intricate social interactions among pedestrians. The mainly existing literature learns representations of social interactions by deep learning networks, while the explicit interaction patterns are not utilized. Different interaction patterns, such as following or collision avoiding, will generate different trends of next movement, thus, the awareness of social interaction patterns is important for trajectory forecasting. Moreover, the social interaction patterns are privacy concerned or lack of labels. To jointly address the above issues, we present a social-dual conditional variational auto-encoder (Social-DualCVAE) for multi-modal trajectory forecasting, which is based on a generative model conditioned not only on the past trajectories but also the unsupervised classification of interaction patterns. After generating the category distribution of the unlabeled social interaction patterns, DualCVAE, conditioned on the past trajectories and social interaction pattern, is proposed for multi-modal trajectory prediction by latent variables estimating. A variational bound is derived as the minimization objective during training. The proposed model is evaluated on widely used trajectory benchmarks and outperforms the prior state-of-the-art methods.
Detecting Anomalies within Time Series using Local Neural Transformations
Authors: Tim Schneider, Chen Qiu, Marius Kloft, Decky Aspandi Latif, Steffen Staab, Stephan Mandt, Maja Rudolph
Date: 2022-02-08 00:00:00
Tasks: Anomaly Detection, Epidemiology, Marketing, Medical Diagnosis, Self-Driving Cars, Time Series, Time Series Analysis

We develop a new method to detect anomalies within time series, which is essential in many application domains, reaching from self-driving cars, finance, and marketing to medical diagnosis and epidemiology. The method is based on self-supervised deep learning that has played a key role in facilitating deep anomaly detection on images, where powerful image transformations are available. However, such transformations are widely unavailable for time series. Addressing this, we develop Local Neural Transformations(LNT), a method learning local transformations of time series from data. The method produces an anomaly score for each time step and thus can be used to detect anomalies within time series. We prove in a theoretical analysis that our novel training objective is more suitable for transformation learning than previous deep Anomaly detection(AD) methods. Our experiments demonstrate that LNT can find anomalies in speech segments from the LibriSpeech data set and better detect interruptions to cyber-physical systems than previous work. Visualization of the learned transformations gives insight into the type of transformations that LNT learns.
Are Transformers More Robust? Towards Exact Robustness Verification for Transformers
Authors: Brian Hsuan-Cheng Liao, Chih-Hong Cheng, Hasan Esen, Alois Knoll
Date: 2022-02-08 00:00:00
Tasks: Autonomous Driving, Object Recognition

As an emerging type of Neural Networks (NNs), Transformers are used in many domains ranging from Natural Language Processing to Autonomous Driving. In this paper, we study the robustness problem of Transformers, a key characteristic as low robustness may cause safety concerns. Specifically, we focus on Sparsemax-based Transformers and reduce the finding of their maximum robustness to a Mixed Integer Quadratically Constrained Programming (MIQCP) problem. We also design two pre-processing heuristics that can be embedded in the MIQCP encoding and substantially accelerate its solving. We then conduct experiments using the application of Land Departure Warning to compare the robustness of Sparsemax-based Transformers against that of the more conventional Multi-Layer-Perceptron (MLP) NNs. To our surprise, Transformers are not necessarily more robust, leading to profound considerations in selecting appropriate NN architectures for safety-critical domain applications.
KENN: Enhancing Deep Neural Networks by Leveraging Knowledge for Time Series Forecasting
Authors: Muhammad Ali Chattha, Ludger van Elst, Muhammad Imran Malik, Andreas Dengel, Sheraz Ahmed
Date: 2022-02-08 00:00:00
Tasks: Anomaly Detection, Time Series, Time Series Analysis, Time Series Forecasting

End-to-end data-driven machine learning methods often have exuberant requirements in terms of quality and quantity of training data which are often impractical to fulfill in real-world applications. This is specifically true in time series domain where problems like disaster prediction, anomaly detection, and demand prediction often do not have a large amount of historical data. Moreover, relying purely on past examples for training can be sub-optimal since in doing so we ignore one very important domain i.e knowledge, which has its own distinct advantages. In this paper, we propose a novel knowledge fusion architecture, Knowledge Enhanced Neural Network (KENN), for time series forecasting that specifically aims towards combining strengths of both knowledge and data domains while mitigating their individual weaknesses. We show that KENN not only reduces data dependency of the overall framework but also improves performance by producing predictions that are better than the ones produced by purely knowledge and data driven domains. We also compare KENN with state-of-the-art forecasting methods and show that predictions produced by KENN are significantly better even when trained on only 50\% of the data.
Learning MAX-SAT from Contextual Examples for Combinatorial Optimisation
Authors: Mohit Kumar, Samuel Kolb, Stefano Teso, Luc De Raedt
Date: 2022-02-08 00:00:00

Combinatorial optimisation problems are ubiquitous in artificial intelligence. Designing the underlying models, however, requires substantial expertise, which is a limiting factor in practice. The models typically consist of hard and soft constraints, or combine hard constraints with an objective function. We introduce a novel setting for learning combinatorial optimisation problems from contextual examples. These positive and negative examples show - in a particular context - whether the solutions are good enough or not. We develop our framework using the MAX-SAT formalism as it is simple yet powerful setting having these features. We study the learnability of MAX-SAT models. Our theoretical results show that high-quality MAX-SAT models can be learned from contextual examples in the realisable and agnostic settings, as long as the data satisfies an intuitive "representativeness" condition. We also contribute two implementations based on our theoretical results: one leverages ideas from syntax-guided synthesis while the other makes use of stochastic local search techniques. The two implementations are evaluated by recovering synthetic and benchmark models from contextual examples. The experimental results support our theoretical analysis, showing that MAX-SAT models can be learned from contextual examples. Among the two implementations, the stochastic local search learner scales much better than the syntax-guided implementation while providing comparable or better models.
GraphDCA -- a Framework for Node Distribution Comparison in Real and Synthetic Graphs
Authors: Ciwan Ceylan, Petra Poklukar, Hanna Hultin, Alexander Kravchenko, Anastasia Varava, Danica Kragic
Date: 2022-02-08 00:00:00

We argue that when comparing two graphs, the distribution of node structural features is more informative than global graph statistics which are often used in practice, especially to evaluate graph generative models. Thus, we present GraphDCA - a framework for evaluating similarity between graphs based on the alignment of their respective node representation sets. The sets are compared using a recently proposed method for comparing representation spaces, called Delaunay Component Analysis (DCA), which we extend to graph data. To evaluate our framework, we generate a benchmark dataset of graphs exhibiting different structural patterns and show, using three node structure feature extractors, that GraphDCA recognizes graphs with both similar and dissimilar local structure. We then apply our framework to evaluate three publicly available real-world graph datasets and demonstrate, using gradual edge perturbations, that GraphDCA satisfyingly captures gradually decreasing similarity, unlike global statistics. Finally, we use GraphDCA to evaluate two state-of-the-art graph generative models, NetGAN and CELL, and conclude that further improvements are needed for these models to adequately reproduce local structural features.
Comparative Study Between Distance Measures On Supervised Optimum-Path Forest Classification
Authors: Gustavo Henrique de Rosa, Mateus Roder, João Paulo Papa
Date: 2022-02-08 00:00:00
Tasks: Anomaly Detection, Benchmarking, image-classification, Image Classification, Object Recognition

Machine Learning has attracted considerable attention throughout the past decade due to its potential to solve far-reaching tasks, such as image classification, object recognition, anomaly detection, and data forecasting. A standard approach to tackle such applications is based on supervised learning, which is assisted by large sets of labeled data and is conducted by the so-called classifiers, such as Logistic Regression, Decision Trees, Random Forests, and Support Vector Machines, among others. An alternative to traditional classifiers is the parameterless Optimum-Path Forest (OPF), which uses a graph-based methodology and a distance measure to create arcs between nodes and hence sets of trees, responsible for conquering the nodes, defining their labels, and shaping the forests. Nevertheless, its performance is strongly associated with an appropriate distance measure, which may vary according to the dataset's nature. Therefore, this work proposes a comparative study over a wide range of distance measures applied to the supervised Optimum-Path Forest classification. The experimental results are conducted using well-known literature datasets and compared across benchmarking classifiers, illustrating OPF's ability to adapt to distinct domains.