pwc-archive/papers-with-abstracts huggingface dataset:
Beyond Chemical 1D knowledge using Transformers
Authors: Ruud Van Deursen, Igor V. Tetko, Guillaume Godin
Date: 2020-10-02 00:00:00

In the present paper we evaluated efficiency of the recent Transformer-CNN models to predict target properties based on the augmented stereochemical SMILES. We selected a well-known Cliff activity dataset as well as a Dipole moment dataset and compared the effect of three representations for R/S stereochemistry in SMILES. The considered representations were SMILES without stereochemistry (noChiSMI), classical relative stereochemistry encoding (RelChiSMI) and an alternative version with absolute stereochemistry encoding (AbsChiSMI). The inclusion of R/S in SMILES representation allowed simplify the assignment of the respective information based on SMILES representation, but did not always show advantages on regression or classification tasks. Interestingly, we did not see degradation of the performance of Transformer-CNN models when the stereochemical information was not present in SMILES. Moreover, these models showed higher or similar performance compared to descriptor-based models based on 3D structures. These observations are an important step in NLP modeling of 3D chemical tasks. An open challenge remains whether Transformer-CNN can efficiently embed 3D knowledge from SMILES input and whether a better representation could further increase the accuracy of this approach.
Memory Clustering using Persistent Homology for Multimodality- and Discontinuity-Sensitive Learning of Optimal Control Warm-starts
Authors: Wolfgang Merkt, Vladimir Ivan, Traiko Dinev, Ioannis Havoutis, Sethu Vijayakumar
Date: 2020-10-02 00:00:00
Tasks: Clustering, Mixture-of-Experts

Shooting methods are an efficient approach to solving nonlinear optimal control problems. As they use local optimization, they exhibit favorable convergence when initialized with a good warm-start but may not converge at all if provided with a poor initial guess. Recent work has focused on providing an initial guess from a learned model trained on samples generated during an offline exploration of the problem space. However, in practice the solutions contain discontinuities introduced by system dynamics or the environment. Additionally, in many cases multiple equally suitable, i.e., multi-modal, solutions exist to solve a problem. Classic learning approaches smooth across the boundary of these discontinuities and thus generalize poorly. In this work, we apply tools from algebraic topology to extract information on the underlying structure of the solution space. In particular, we introduce a method based on persistent homology to automatically cluster the dataset of precomputed solutions to obtain different candidate initial guesses. We then train a Mixture-of-Experts within each cluster to predict state and control trajectories to warm-start the optimal control solver and provide a comparison with modality-agnostic learning. We demonstrate our method on a cart-pole toy problem and a quadrotor avoiding obstacles, and show that clustering samples based on inherent structure improves the warm-start quality.
Practical One-Shot Federated Learning for Cross-Silo Setting
Authors: Qinbin Li, Bingsheng He, Dawn Song
Date: 2020-10-02 00:00:00
Tasks: Federated Learning, Transfer Learning

Federated learning enables multiple parties to collaboratively learn a model without exchanging their data. While most existing federated learning algorithms need many rounds to converge, one-shot federated learning (i.e., federated learning with a single communication round) is a promising approach to make federated learning applicable in cross-silo setting in practice. However, existing one-shot algorithms only support specific models and do not provide any privacy guarantees, which significantly limit the applications in practice. In this paper, we propose a practical one-shot federated learning algorithm named FedKT. By utilizing the knowledge transfer technique, FedKT can be applied to any classification models and can flexibly achieve differential privacy guarantees. Our experiments on various tasks show that FedKT can significantly outperform the other state-of-the-art federated learning algorithms with a single communication round.
POMDPs in Continuous Time and Discrete Spaces
Authors: Bastian Alt, Matthias Schultheis, Heinz Koeppl
Date: 2020-10-02 00:00:00
Proceeding: NeurIPS 2020 12
Tasks: Decision Making, Deep Reinforcement Learning

Many processes, such as discrete event systems in engineering or population dynamics in biology, evolve in discrete space and continuous time. We consider the problem of optimal decision making in such discrete state and action space systems under partial observability. This places our work at the intersection of optimal filtering and optimal control. At the current state of research, a mathematical description for simultaneous decision making and filtering in continuous time with finite state and action spaces is still missing. In this paper, we give a mathematical description of a continuous-time partial observable Markov decision process (POMDP). By leveraging optimal filtering theory we derive a Hamilton-Jacobi-Bellman (HJB) type equation that characterizes the optimal solution. Using techniques from deep learning we approximately solve the resulting partial integro-differential equation. We present (i) an approach solving the decision problem offline by learning an approximation of the value function and (ii) an online algorithm which provides a solution in belief space using deep reinforcement learning. We show the applicability on a set of toy examples which pave the way for future methods providing solutions for high dimensional problems.
Deep Convolutional Transform Learning -- Extended version
Authors: Jyoti Maggu, Angshul Majumdar, Emilie Chouzenoux, Giovanni Chierchia
Date: 2020-10-02 00:00:00
Tasks: BIG-bench Machine Learning, Clustering, Representation Learning

This work introduces a new unsupervised representation learning technique called Deep Convolutional Transform Learning (DCTL). By stacking convolutional transforms, our approach is able to learn a set of independent kernels at different layers. The features extracted in an unsupervised manner can then be used to perform machine learning tasks, such as classification and clustering. The learning technique relies on a well-sounded alternating proximal minimization scheme with established convergence guarantees. Our experimental results show that the proposed DCTL technique outperforms its shallow version CTL, on several benchmark datasets.
DecAug: Augmenting HOI Detection via Decomposition
Authors: Yichen Xie, Hao-Shu Fang, Dian Shao, Yong-Lu Li, Cewu Lu
Date: 2020-10-02 00:00:00
Tasks: Data Augmentation, Domain Generalization, Human-Object Interaction Detection, Object

Human-object interaction (HOI) detection requires a large amount of annotated data. Current algorithms suffer from insufficient training samples and category imbalance within datasets. To increase data efficiency, in this paper, we propose an efficient and effective data augmentation method called DecAug for HOI detection. Based on our proposed object state similarity metric, object patterns across different HOIs are shared to augment local object appearance features without changing their state. Further, we shift spatial correlation between humans and objects to other feasible configurations with the aid of a pose-guided Gaussian Mixture Model while preserving their interactions. Experiments show that our method brings up to 3.3 mAP and 1.6 mAP improvements on V-COCO and HICODET dataset for two advanced models. Specifically, interactions with fewer samples enjoy more notable improvement. Our method can be easily integrated into various HOI detection models with negligible extra computational consumption. Our code will be made publicly available.
DIRV: Dense Interaction Region Voting for End-to-End Human-Object Interaction Detection
Authors: Hao-Shu Fang, Yichen Xie, Dian Shao, Cewu Lu
Date: 2020-10-02 00:00:00
Tasks: Human-Object Interaction Detection

Recent years, human-object interaction (HOI) detection has achieved impressive advances. However, conventional two-stage methods are usually slow in inference. On the other hand, existing one-stage methods mainly focus on the union regions of interactions, which introduce unnecessary visual information as disturbances to HOI detection. To tackle the problems above, we propose a novel one-stage HOI detection approach DIRV in this paper, based on a new concept called interaction region for the HOI problem. Unlike previous methods, our approach concentrates on the densely sampled interaction regions across different scales for each human-object pair, so as to capture the subtle visual features that is most essential to the interaction. Moreover, in order to compensate for the detection flaws of a single interaction region, we introduce a novel voting strategy that makes full use of those overlapped interaction regions in place of conventional Non-Maximal Suppression (NMS). Extensive experiments on two popular benchmarks: V-COCO and HICO-DET show that our approach outperforms existing state-of-the-arts by a large margin with the highest inference speed and lightest network architecture. We achieved 56.1 mAP on V-COCO without addtional input. Our code is publicly available at: https://github.com/MVIG-SJTU/DIRV
Multiobjectivization of Local Search: Single-Objective Optimization Benefits From Multi-Objective Gradient Descent
Authors: Vera Steinhoff, Pascal Kerschke, Pelin Aspar, Heike Trautmann, Christian Grimme
Date: 2020-10-02 00:00:00
Tasks: Evolutionary Algorithms

Multimodality is one of the biggest difficulties for optimization as local optima are often preventing algorithms from making progress. This does not only challenge local strategies that can get stuck. It also hinders meta-heuristics like evolutionary algorithms in convergence to the global optimum. In this paper we present a new concept of gradient descent, which is able to escape local traps. It relies on multiobjectivization of the original problem and applies the recently proposed and here slightly modified multi-objective local search mechanism MOGSA. We use a sophisticated visualization technique for multi-objective problems to prove the working principle of our idea. As such, this work highlights the transfer of new insights from the multi-objective to the single-objective domain and provides first visual evidence that multiobjectivization can link single-objective local optima in multimodal landscapes.
Differentiable Weighted Finite-State Transducers
Authors: Awni Hannun, Vineel Pratap, Jacob Kahn, Wei-Ning Hsu
Date: 2020-10-02 00:00:00
Tasks: Handwriting Recognition, speech-recognition, Speech Recognition

We introduce a framework for automatic differentiation with weighted finite-state transducers (WFSTs) allowing them to be used dynamically at training time. Through the separation of graphs from operations on graphs, this framework enables the exploration of new structured loss functions which in turn eases the encoding of prior knowledge into learning algorithms. We show how the framework can combine pruning and back-off in transition models with various sequence-level loss functions. We also show how to learn over the latent decomposition of phrases into word pieces. Finally, to demonstrate that WFSTs can be used in the interior of a deep neural network, we propose a convolutional WFST layer which maps lower-level representations to higher-level representations and can be used as a drop-in replacement for a traditional convolution. We validate these algorithms with experiments in handwriting recognition and speech recognition.
Understanding the Predictability of Gesture Parameters from Speech and their Perceptual Importance
Authors: Ylva Ferstl, Michael Neff, Rachel McDonnell
Date: 2020-10-02 00:00:00
Tasks: Video Summarization

Gesture behavior is a natural part of human conversation. Much work has focused on removing the need for tedious hand-animation to create embodied conversational agents by designing speech-driven gesture generators. However, these generators often work in a black-box manner, assuming a general relationship between input speech and output motion. As their success remains limited, we investigate in more detail how speech may relate to different aspects of gesture motion. We determine a number of parameters characterizing gesture, such as speed and gesture size, and explore their relationship to the speech signal in a two-fold manner. First, we train multiple recurrent networks to predict the gesture parameters from speech to understand how well gesture attributes can be modeled from speech alone. We find that gesture parameters can be partially predicted from speech, and some parameters, such as path length, being predicted more accurately than others, like velocity. Second, we design a perceptual study to assess the importance of each gesture parameter for producing motion that people perceive as appropriate for the speech. Results show that a degradation in any parameter was viewed negatively, but some changes, such as hand shape, are more impactful than others. A video summarization can be found at https://youtu.be/aw6-_5kmLjY.
MADRaS : Multi Agent Driving Simulator
Authors: Anirban Santara, Sohan Rudra, Sree Aditya Buridi, Meha Kaushik, Abhishek Naik, Bharat Kaul, Balaraman Ravindran
Date: 2020-10-02 00:00:00
Tasks: Autonomous Driving, Car Racing, Continual Learning, Motion Planning, OpenAI Gym, reinforcement-learning, Reinforcement Learning (RL), rllib

In this work, we present MADRaS, an open-source multi-agent driving simulator for use in the design and evaluation of motion planning algorithms for autonomous driving. MADRaS provides a platform for constructing a wide variety of highway and track driving scenarios where multiple driving agents can train for motion planning tasks using reinforcement learning and other machine learning algorithms. MADRaS is built on TORCS, an open-source car-racing simulator. TORCS offers a variety of cars with different dynamic properties and driving tracks with different geometries and surface properties. MADRaS inherits these functionalities from TORCS and introduces support for multi-agent training, inter-vehicular communication, noisy observations, stochastic actions, and custom traffic cars whose behaviours can be programmed to simulate challenging traffic conditions encountered in the real world. MADRaS can be used to create driving tasks whose complexities can be tuned along eight axes in well-defined steps. This makes it particularly suited for curriculum and continual learning. MADRaS is lightweight and it provides a convenient OpenAI Gym interface for independent control of each car. Apart from the primitive steering-acceleration-brake control mode of TORCS, MADRaS offers a hierarchical track-position -- speed control that can potentially be used to achieve better generalization. MADRaS uses multiprocessing to run each agent as a parallel process for efficiency and integrates well with popular reinforcement learning libraries like RLLib.
RDCNet: Instance segmentation with a minimalist recurrent residual network
Authors: Raphael Ortiz, Gustavo de Medeiros, Antoine H. F. M. Peters, Prisca Liberali, Markus Rempfler
Date: 2020-10-02 00:00:00
Tasks: Instance Segmentation, Nuclear Segmentation, Segmentation, Semantic Segmentation

Instance segmentation is a key step for quantitative microscopy. While several machine learning based methods have been proposed for this problem, most of them rely on computationally complex models that are trained on surrogate tasks. Building on recent developments towards end-to-end trainable instance segmentation, we propose a minimalist recurrent network called recurrent dilated convolutional network (RDCNet), consisting of a shared stacked dilated convolution (sSDC) layer that iteratively refines its output and thereby generates interpretable intermediate predictions. It is light-weight and has few critical hyperparameters, which can be related to physical aspects such as object size or density.We perform a sensitivity analysis of its main parameters and we demonstrate its versatility on 3 tasks with different imaging modalities: nuclear segmentation of H&E slides, of 3D anisotropic stacks from light-sheet fluorescence microscopy and leaf segmentation of top-view images of plants. It achieves state-of-the-art on 2 of the 3 datasets.
An alternative proof of the vulnerability of retrieval in high intrinsic dimensionality neighborhood
Authors: Teddy Furon
Date: 2020-10-02 00:00:00
Tasks: Adversarial Attack, Retrieval

This paper investigates the vulnerability of the nearest neighbors search, which is a pivotal tool in data analysis and machine learning. The vulnerability is gauged as the relative amount of perturbation that an attacker needs to add onto a dataset point in order to modify its neighbor rank w.r.t. a query. The statistical distribution of this quantity is derived from simple assumptions. Experiments on six large scale datasets validate this model up to some outliers which are explained in term of violations of the assumptions.
Knowledge Graph Embeddings in Geometric Algebras
Authors: Chengjin Xu, Mojtaba Nayyeri, Yung-Yu Chen, Jens Lehmann
Date: 2020-10-02 00:00:00
Proceeding: COLING 2020 8
Tasks: Knowledge Graph Embeddings, Knowledge Graphs, Link Prediction

Knowledge graph (KG) embedding aims at embedding entities and relations in a KG into a lowdimensional latent representation space. Existing KG embedding approaches model entities andrelations in a KG by utilizing real-valued , complex-valued, or hypercomplex-valued (Quaternionor Octonion) representations, all of which are subsumed into a geometric algebra. In this work,we introduce a novel geometric algebra-based KG embedding framework, GeomE, which uti-lizes multivector representations and the geometric product to model entities and relations. Ourframework subsumes several state-of-the-art KG embedding approaches and is advantageouswith its ability of modeling various key relation patterns, including (anti-)symmetry, inversionand composition, rich expressiveness with higher degree of freedom as well as good general-ization capacity. Experimental results on multiple benchmark knowledge graphs show that theproposed approach outperforms existing state-of-the-art models for link prediction.
Uncertainty driven probabilistic voxel selection for image registration
Authors: Boris N. Oreshkin, Tal Arbel
Date: 2020-10-02 00:00:00
Tasks: Image Registration, Medical Image Registration

This paper presents a novel probabilistic voxel selection strategy for medical image registration in time-sensitive contexts, where the goal is aggressive voxel sampling (e.g. using less than 1% of the total number) while maintaining registration accuracy and low failure rate. We develop a Bayesian framework whereby, first, a voxel sampling probability field (VSPF) is built based on the uncertainty on the transformation parameters. We then describe a practical, multi-scale registration algorithm, where, at each optimization iteration, different voxel subsets are sampled based on the VSPF. The approach maximizes accuracy without committing to a particular fixed subset of voxels. The probabilistic sampling scheme developed is shown to manage the tradeoff between the robustness of traditional random voxel selection (by permitting more exploration) and the accuracy of fixed voxel selection (by permitting a greater proportion of informative voxels).
Kalman Filtering Attention for User Behavior Modeling in CTR Prediction
Authors: Hu Liu, Jing Lu, Xiwei Zhao, Sulong Xu, Hao Peng, Yutong Liu, Zehua Zhang, Jian Li, Junsheng Jin, Yongjun Bao, Weipeng Yan
Date: 2020-10-02 00:00:00
Proceeding: NeurIPS 2020 12
Tasks: Click-Through Rate Prediction

Click-through rate (CTR) prediction is one of the fundamental tasks for e-commerce search engines. As search becomes more personalized, it is necessary to capture the user interest from rich behavior data. Existing user behavior modeling algorithms develop different attention mechanisms to emphasize query-relevant behaviors and suppress irrelevant ones. Despite being extensively studied, these attentions still suffer from two limitations. First, conventional attentions mostly limit the attention field only to a single user's behaviors, which is not suitable in e-commerce where users often hunt for new demands that are irrelevant to any historical behaviors. Second, these attentions are usually biased towards frequent behaviors, which is unreasonable since high frequency does not necessarily indicate great importance. To tackle the two limitations, we propose a novel attention mechanism, termed Kalman Filtering Attention (KFAtt), that considers the weighted pooling in attention as a maximum a posteriori (MAP) estimation. By incorporating a priori, KFAtt resorts to global statistics when few user behaviors are relevant. Moreover, a frequency capping mechanism is incorporated to correct the bias towards frequent behaviors. Offline experiments on both benchmark and a 10 billion scale real production dataset, together with an Online A/B test, show that KFAtt outperforms all compared state-of-the-arts. KFAtt has been deployed in the ranking system of a leading e commerce website, serving the main traffic of hundreds of millions of active users everyday.
An Empirical Study of DNNs Robustification Inefficacy in Protecting Visual Recommenders
Authors: Vito Walter Anelli, Tommaso Di Noia, Daniele Malitesta, Felice Antonio Merra
Date: 2020-10-02 00:00:00
Tasks: Recommendation Systems

Visual-based recommender systems (VRSs) enhance recommendation performance by integrating users' feedback with the visual features of product images extracted from a deep neural network (DNN). Recently, human-imperceptible images perturbations, defined \textit{adversarial attacks}, have been demonstrated to alter the VRSs recommendation performance, e.g., pushing/nuking category of products. However, since adversarial training techniques have proven to successfully robustify DNNs in preserving classification accuracy, to the best of our knowledge, two important questions have not been investigated yet: 1) How well can these defensive mechanisms protect the VRSs performance? 2) What are the reasons behind ineffective/effective defenses? To answer these questions, we define a set of defense and attack settings, as well as recommender models, to empirically investigate the efficacy of defensive mechanisms. The results indicate alarming risks in protecting a VRS through the DNN robustification. Our experiments shed light on the importance of visual features in very effective attack scenarios. Given the financial impact of VRSs on many companies, we believe this work might rise the need to investigate how to successfully protect visual-based recommenders. Source code and data are available at https://anonymous.4open.science/r/868f87ca-c8a4-41ba-9af9-20c41de33029/.