pwc-archive/papers-with-abstracts huggingface dataset:
Hit and Lead Discovery with Explorative RL and Fragment-based Molecule Generation
Authors: Soojung Yang, Doyeong Hwang, Seul Lee, Seongok Ryu, Sung Ju Hwang
Date: 2021-10-04 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Drug Design, Molecular Docking, Reinforcement Learning (RL)

Recently, utilizing reinforcement learning (RL) to generate molecules with desired properties has been highlighted as a promising strategy for drug design. A molecular docking program - a physical simulation that estimates protein-small molecule binding affinity - can be an ideal reward scoring function for RL, as it is a straightforward proxy of the therapeutic potential. Still, two imminent challenges exist for this task. First, the models often fail to generate chemically realistic and pharmacochemically acceptable molecules. Second, the docking score optimization is a difficult exploration problem that involves many local optima and less smooth surfaces with respect to molecular structure. To tackle these challenges, we propose a novel RL framework that generates pharmacochemically acceptable molecules with large docking scores. Our method - Fragment-based generative RL with Explorative Experience replay for Drug design (FREED) - constrains the generated molecules to a realistic and qualified chemical space and effectively explores the space to find drugs by coupling our fragment-based generation method and a novel error-prioritized experience replay (PER). We also show that our model performs well on both de novo and scaffold-based schemes. Our model produces molecules of higher quality compared to existing methods while achieving state-of-the-art performance on two of three targets in terms of the docking scores of the generated molecules. We further show with ablation studies that our method, predictive error-PER (FREED(PE)), significantly improves the model performance.
AASIST: Audio Anti-Spoofing using Integrated Spectro-Temporal Graph Attention Networks
Authors: Jee-weon Jung, Hee-Soo Heo, Hemlata Tak, Hye-jin Shim, Joon Son Chung, Bong-Jin Lee, Ha-Jin Yu, Nicholas Evans
Date: 2021-10-04 00:00:00
Tasks: Audio Deepfake Detection, Graph Attention, Voice Anti-spoofing

Artefacts that differentiate spoofed from bona-fide utterances can reside in spectral or temporal domains. Their reliable detection usually depends upon computationally demanding ensemble systems where each subsystem is tuned to some specific artefacts. We seek to develop an efficient, single system that can detect a broad range of different spoofing attacks without score-level ensembles. We propose a novel heterogeneous stacking graph attention layer which models artefacts spanning heterogeneous temporal and spectral domains with a heterogeneous attention mechanism and a stack node. With a new max graph operation that involves a competitive mechanism and an extended readout scheme, our approach, named AASIST, outperforms the current state-of-the-art by 20% relative. Even a lightweight variant, AASIST-L, with only 85K parameters, outperforms all competing systems.
LawSum: A weakly supervised approach for Indian Legal Document Summarization
Authors: Vedant Parikh, Vidit Mathur, Parth Mehta, Namita Mittal, Prasenjit Majumder
Date: 2021-10-04 00:00:00
Tasks: Document Summarization, Legal Document Summarization, Retrieval, Sentence

Unlike the courts in western countries, public records of Indian judiciary are completely unstructured and noisy. No large scale publicly available annotated datasets of Indian legal documents exist till date. This limits the scope for legal analytics research. In this work, we propose a new dataset consisting of over 10,000 judgements delivered by the supreme court of India and their corresponding hand written summaries. The proposed dataset is pre-processed by normalising common legal abbreviations, handling spelling variations in named entities, handling bad punctuations and accurate sentence tokenization. Each sentence is tagged with their rhetorical roles. We also annotate each judgement with several attributes like date, names of the plaintiffs, defendants and the people representing them, judges who delivered the judgement, acts/statutes that are cited and the most common citations used to refer the judgement. Further, we propose an automatic labelling technique for identifying sentences which have summary worthy information. We demonstrate that this auto labeled data can be used effectively to train a weakly supervised sentence extractor with high accuracy. Some possible applications of this dataset besides legal document summarization can be in retrieval, citation analysis and prediction of decisions by a particular judge.
Text-based automatic personality prediction: A bibliographic review
Authors: Ali-Reza Feizi-Derakhshi, Mohammad-Reza Feizi-Derakhshi, Majid Ramezani, Narjes Nikzad-Khasmakhi, Meysam Asgari-Chenaghlu, Taymaz Akan, Mehrdad Ranjbar-Khadivi, Elnaz Zafarni-Moattar, Zoleikha Jahanbakhsh-Naghadeh
Date: 2021-10-04 00:00:00
Tasks: Prediction, Transfer Learning

Personality detection is an old topic in psychology and Automatic Personality Prediction (or Perception) (APP) is the automated (computationally) forecasting of the personality on different types of human generated/exchanged contents (such as text, speech, image, video). The principal objective of this study is to offer a shallow (overall) review of natural language processing approaches on APP since 2010. With the advent of deep learning and following it transfer-learning and pre-trained model in NLP, APP research area has been a hot topic, so in this review, methods are categorized into three; pre-trained independent, pre-trained model based, multimodal approaches. Also, to achieve a comprehensive comparison, reported results are informed by datasets.
Trustworthy AI: From Principles to Practices
Authors: Bo Li, Peng Qi, Bo Liu, Shuai Di, Jingen Liu, JiQuan Pei, JinFeng Yi, BoWen Zhou
Date: 2021-10-04 00:00:00
Tasks: Fairness

The rapid development of Artificial Intelligence (AI) technology has enabled the deployment of various systems based on it. However, many current AI systems are found vulnerable to imperceptible attacks, biased against underrepresented groups, lacking in user privacy protection. These shortcomings degrade user experience and erode people's trust in all AI systems. In this review, we provide AI practitioners with a comprehensive guide for building trustworthy AI systems. We first introduce the theoretical framework of important aspects of AI trustworthiness, including robustness, generalization, explainability, transparency, reproducibility, fairness, privacy preservation, and accountability. To unify currently available but fragmented approaches toward trustworthy AI, we organize them in a systematic approach that considers the entire lifecycle of AI systems, ranging from data acquisition to model development, to system development and deployment, finally to continuous monitoring and governance. In this framework, we offer concrete action items for practitioners and societal stakeholders (e.g., researchers, engineers, and regulators) to improve AI trustworthiness. Finally, we identify key opportunities and challenges for the future development of trustworthy AI systems, where we identify the need for a paradigm shift toward comprehensively trustworthy AI systems.
Beyond Topics: Discovering Latent Healthcare Objectives from Event Sequences
Authors: Adrian Caruana, Madhushi Bandara, Daniel Catchpoole, Paul J Kennedy
Date: 2021-10-04 00:00:00
Tasks: Management, Topic Models

A meaningful understanding of clinical protocols and patient pathways helps improve healthcare outcomes. Electronic health records (EHR) reflect real-world treatment behaviours that are used to enhance healthcare management but present challenges; protocols and pathways are often loosely defined and with elements frequently not recorded in EHRs, complicating the enhancement. To solve this challenge, healthcare objectives associated with healthcare management activities can be indirectly observed in EHRs as latent topics. Topic models, such as Latent Dirichlet Allocation (LDA), are used to identify latent patterns in EHR data. However, they do not examine the ordered nature of EHR sequences, nor do they appraise individual events in isolation. Our novel approach, the Categorical Sequence Encoder (CaSE) addresses these shortcomings. The sequential nature of EHRs is captured by CaSE's event-level representations, revealing latent healthcare objectives. In synthetic EHR sequences, CaSE outperforms LDA by up to 37% at identifying healthcare objectives. In the real-world MIMIC-III dataset, CaSE identifies meaningful representations that could critically enhance protocol and pathway development.
Efficiency, Fairness, and Stability in Non-Commercial Peer-to-Peer Ridesharing
Authors: Hoon Oh, Yanhan Tang, Zong Zhang, Alexandre Jacquillat, Fei Fang
Date: 2021-10-04 00:00:00
Tasks: Fairness

Unlike commercial ridesharing, non-commercial peer-to-peer (P2P) ridesharing has been subject to limited research -- although it can promote viable solutions in non-urban communities. This paper focuses on the core problem in P2P ridesharing: the matching of riders and drivers. We elevate users' preferences as a first-order concern and introduce novel notions of fairness and stability in P2P ridesharing. We propose algorithms for efficient matching while considering user-centric factors, including users' preferred departure time, fairness, and stability. Results suggest that fair and stable solutions can be obtained in reasonable computational times and can improve baseline outcomes based on system-wide efficiency exclusively.
Human-Centered AI for Data Science: A Systematic Approach
Authors: Dakuo Wang, Xiaojuan Ma, April Yi Wang
Date: 2021-10-03 00:00:00
Tasks: AutoML

Human-Centered AI (HCAI) refers to the research effort that aims to design and implement AI techniques to support various human tasks, while taking human needs into consideration and preserving human control. In this short position paper, we illustrate how we approach HCAI using a series of research projects around Data Science (DS) works as a case study. The AI techniques built for supporting DS works are collectively referred to as AutoML systems, and their goals are to automate some parts of the DS workflow. We illustrate a three-step systematical research approach(i.e., explore, build, and integrate) and four practical ways of implementation for HCAI systems. We argue that our work is a cornerstone towards the ultimate future of Human-AI Collaboration for DS and beyond, where AI and humans can take complementary and indispensable roles to achieve a better outcome and experience.
Dr.Aid: Supporting Data-governance Rule Compliance for Decentralized Collaboration in an Automated Way
Authors: Rui Zhao, Malcolm Atkinson, Petros Papapanagiotou, Federica Magnoni, Jacques Fleuriot
Date: 2021-10-03 00:00:00

Collaboration across institutional boundaries is widespread and increasing today. It depends on federations sharing data that often have governance rules or external regulations restricting their use. However, the handling of data governance rules (aka. data-use policies) remains manual, time-consuming and error-prone, limiting the rate at which collaborations can form and respond to challenges and opportunities, inhibiting citizen science and reducing data providers' trust in compliance. Using an automated system to facilitate compliance handling reduces substantially the time needed for such non-mission work, thereby accelerating collaboration and improving productivity. We present a framework, Dr.Aid, that helps individuals, organisations and federations comply with data rules, using automation to track which rules are applicable as data is passed between processes and as derived data is generated. It encodes data-governance rules using a formal language and performs reasoning on multi-input-multi-output data-flow graphs in decentralised contexts. We test its power and utility by working with users performing cyclone tracking and earthquake modelling to support mitigation and emergency response. We query standard provenance traces to detach Dr.Aid from details of the tools and systems they are using, as these inevitably vary across members of a federation and through time. We evaluate the model in three aspects by encoding real-life data-use policies from diverse fields, showing its capability for real-world usage and its advantages compared with traditional frameworks. We argue that this approach will lead to more agile, more productive and more trustworthy collaborations and show that the approach can be adopted incrementally. This, in-turn, will allow more appropriate data policies to emerge opening up new forms of collaboration.
Learn then Test: Calibrating Predictive Algorithms to Achieve Risk Control
Authors: Anastasios N. Angelopoulos, Stephen Bates, Emmanuel J. Candès, Michael I. Jordan, Lihua Lei
Date: 2021-10-03 00:00:00
Tasks: BIG-bench Machine Learning, Instance Segmentation, Multi-Label Classification, MUlTI-LABEL-ClASSIFICATION, Outlier Detection, Semantic Segmentation

We introduce a framework for calibrating machine learning models so that their predictions satisfy explicit, finite-sample statistical guarantees. Our calibration algorithms work with any underlying model and (unknown) data-generating distribution and do not require model refitting. The framework addresses, among other examples, false discovery rate control in multi-label classification, intersection-over-union control in instance segmentation, and the simultaneous control of the type-1 error of outlier detection and confidence set coverage in classification or regression. Our main insight is to reframe the risk-control problem as multiple hypothesis testing, enabling techniques and mathematical arguments different from those in the previous literature. We use the framework to provide new calibration methods for several core machine learning tasks, with detailed worked examples in computer vision and tabular medical data.
Spatio-Temporal Video Representation Learning for AI Based Video Playback Style Prediction
Authors: Rishubh Parihar, Gaurav Ramola, Ranajit Saha, Ravi Kini, Aniket Rege, Sudha Velusamy
Date: 2021-10-03 00:00:00
Tasks: Action Recognition, Representation Learning, Retrieval, Video Retrieval, Video Understanding, Vocal Bursts Type Prediction

Ever-increasing smartphone-generated video content demands intelligent techniques to edit and enhance videos on power-constrained devices. Most of the best performing algorithms for video understanding tasks like action recognition, localization, etc., rely heavily on rich spatio-temporal representations to make accurate predictions. For effective learning of the spatio-temporal representation, it is crucial to understand the underlying object motion patterns present in the video. In this paper, we propose a novel approach for understanding object motions via motion type classification. The proposed motion type classifier predicts a motion type for the video based on the trajectories of the objects present. Our classifier assigns a motion type for the given video from the following five primitive motion classes: linear, projectile, oscillatory, local and random. We demonstrate that the representations learned from the motion type classification generalizes well for the challenging downstream task of video retrieval. Further, we proposed a recommendation system for video playback style based on the motion type classifier predictions.
Counterfactual Samples Synthesizing and Training for Robust Visual Question Answering
Authors: Long Chen, Yuhang Zheng, Yulei Niu, Hanwang Zhang, Jun Xiao
Date: 2021-10-03 00:00:00
Tasks: counterfactual, Diagnostic, Question Answering, Visual Question Answering, Visual Question Answering (VQA)

Today's VQA models still tend to capture superficial linguistic correlations in the training set and fail to generalize to the test set with different QA distributions. To reduce these language biases, recent VQA works introduce an auxiliary question-only model to regularize the training of targeted VQA model, and achieve dominating performance on diagnostic benchmarks for out-of-distribution testing. However, due to complex model design, these ensemble-based methods are unable to equip themselves with two indispensable characteristics of an ideal VQA model: 1) Visual-explainable: The model should rely on the right visual regions when making decisions. 2) Question-sensitive: The model should be sensitive to the linguistic variations in questions. To this end, we propose a novel model-agnostic Counterfactual Samples Synthesizing and Training (CSST) strategy. After training with CSST, VQA models are forced to focus on all critical objects and words, which significantly improves both visual-explainable and question-sensitive abilities. Specifically, CSST is composed of two parts: Counterfactual Samples Synthesizing (CSS) and Counterfactual Samples Training (CST). CSS generates counterfactual samples by carefully masking critical objects in images or words in questions and assigning pseudo ground-truth answers. CST not only trains the VQA models with both complementary samples to predict respective ground-truth answers, but also urges the VQA models to further distinguish the original samples and superficially similar counterfactual ones. To facilitate the CST training, we propose two variants of supervised contrastive loss for VQA, and design an effective positive and negative sample selection mechanism based on CSS. Extensive experiments have shown the effectiveness of CSST. Particularly, by building on top of model LMH+SAR, we achieve record-breaking performance on all OOD benchmarks.
Simple Recurrent Neural Networks is all we need for clinical events predictions using EHR data
Authors: Laila Rasmy, Jie Zhu, Zhiheng Li, Xin Hao, Hong Thoai Tran, Yujia Zhou, Firat Tiryaki, Yang Xiang, Hua Xu, Degui Zhi
Date: 2021-10-03 00:00:00
Tasks: All, Bayesian Optimization

Recently, there is great interest to investigate the application of deep learning models for the prediction of clinical events using electronic health records (EHR) data. In EHR data, a patient's history is often represented as a sequence of visits, and each visit contains multiple events. As a result, deep learning models developed for sequence modeling, like recurrent neural networks (RNNs) are common architecture for EHR-based clinical events predictive models. While a large variety of RNN models were proposed in the literature, it is unclear if complex architecture innovations will offer superior predictive performance. In order to move this field forward, a rigorous evaluation of various methods is needed. In this study, we conducted a thorough benchmark of RNN architectures in modeling EHR data. We used two prediction tasks: the risk for developing heart failure and the risk of early readmission for inpatient hospitalization. We found that simple gated RNN models, including GRUs and LSTMs, often offer competitive results when properly tuned with Bayesian Optimization, which is in line with similar to findings in the natural language processing (NLP) domain. For reproducibility, Our codebase is shared at https://github.com/ZhiGroup/pytorch_ehr.
Precise Object Placement with Pose Distance Estimations for Different Objects and Grippers
Authors: Kilian Kleeberger, Jonathan Schnitzler, Muhammad Usman Khalid, Richard Bormann, Werner Kraus, Marco F. Huber
Date: 2021-10-03 00:00:00
Tasks: Object, Pose Estimation

This paper introduces a novel approach for the grasping and precise placement of various known rigid objects using multiple grippers within highly cluttered scenes. Using a single depth image of the scene, our method estimates multiple 6D object poses together with an object class, a pose distance for object pose estimation, and a pose distance from a target pose for object placement for each automatically obtained grasp pose with a single forward pass of a neural network. By incorporating model knowledge into the system, our approach has higher success rates for grasping than state-of-the-art model-free approaches. Furthermore, our method chooses grasps that result in significantly more precise object placements than prior model-based work.
Motif-based Graph Self-Supervised Learning for Molecular Property Prediction
Authors: Zaixi Zhang, Qi Liu, Hao Wang, Chengqiang Lu, Chee-Kong Lee
Date: 2021-10-03 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Molecular Property Prediction, Property Prediction, Retrosynthesis, Self-Supervised Learning

Predicting molecular properties with data-driven methods has drawn much attention in recent years. Particularly, Graph Neural Networks (GNNs) have demonstrated remarkable success in various molecular generation and prediction tasks. In cases where labeled data is scarce, GNNs can be pre-trained on unlabeled molecular data to first learn the general semantic and structural information before being fine-tuned for specific tasks. However, most existing self-supervised pre-training frameworks for GNNs only focus on node-level or graph-level tasks. These approaches cannot capture the rich information in subgraphs or graph motifs. For example, functional groups (frequently-occurred subgraphs in molecular graphs) often carry indicative information about the molecular properties. To bridge this gap, we propose Motif-based Graph Self-supervised Learning (MGSSL) by introducing a novel self-supervised motif generation framework for GNNs. First, for motif extraction from molecular graphs, we design a molecule fragmentation method that leverages a retrosynthesis-based algorithm BRICS and additional rules for controlling the size of motif vocabulary. Second, we design a general motif-based generative pre-training framework in which GNNs are asked to make topological and label predictions. This generative framework can be implemented in two different ways, i.e., breadth-first or depth-first. Finally, to take the multi-scale information in molecular graphs into consideration, we introduce a multi-level self-supervised pre-training. Extensive experiments on various downstream benchmark tasks show that our methods outperform all state-of-the-art baselines.
Boost Neural Networks by Checkpoints
Authors: Feng Wang, Guoyizhe Wei, Qiao Liu, Jinxiang Ou, Xian Wei, Hairong Lv
Date: 2021-10-03 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Diversity

Training multiple deep neural networks (DNNs) and averaging their outputs is a simple way to improve the predictive performance. Nevertheless, the multiplied training cost prevents this ensemble method to be practical and efficient. Several recent works attempt to save and ensemble the checkpoints of DNNs, which only requires the same computational cost as training a single network. However, these methods suffer from either marginal accuracy improvements due to the low diversity of checkpoints or high risk of divergence due to the cyclical learning rates they adopted. In this paper, we propose a novel method to ensemble the checkpoints, where a boosting scheme is utilized to accelerate model convergence and maximize the checkpoint diversity. We theoretically prove that it converges by reducing exponential loss. The empirical evaluation also indicates our proposed ensemble outperforms single model and existing ensembles in terms of accuracy and efficiency. With the same training budget, our method achieves 4.16% lower error on Cifar-100 and 6.96% on Tiny-ImageNet with ResNet-110 architecture. Moreover, the adaptive sample weights in our method make it an effective solution to address the imbalanced class distribution. In the experiments, it yields up to 5.02% higher accuracy over single EfficientNet-B0 on the imbalanced datasets.