pwc-archive/papers-with-abstracts huggingface dataset:
Collective variable discovery in the age of machine learning: reality, hype and everything in between
Authors: Soumendranath Bhakat
Date: 2021-12-06 00:00:00
Tasks: Drug Discovery

Understanding kinetics and thermodynamics profile of biomolecules is necessary to understand their functional roles which has a major impact in mechanism driven drug discovery. Molecular dynamics simulation has been routinely used to understand conformational dynamics and molecular recognition in biomolecules. Statistical analysis of high-dimensional spatiotemporal data generated from molecular dynamics simulation requires identification of few low-dimensional variables which can describe essential dynamics of a system without significant loss of informations. In physical chemistry, these low-dimensional variables often called collective variables. Collective variables are used to generated reduced representation of free energy surface and calculate transition probabilities between different metastable basins. However the choice of collective variables is not trivial for complex systems. Collective variables ranges from geometric criteria's such as distances, dihedral angles to abstract ones such as weighted linear combinations of multiple geometric variables. Advent of machine learning algorithms led to increasing use of abstract collective variables to represent biomolecular dynamics. In this review, I will highlight several nuances of commonly used collective variables ranging from geometric to abstract ones. Further, I will put forward some cases where machine learning based collective variables were used to describe simple systems which in principle could have been described by geometric ones. Finally, I will put forward my thoughts on artificial general intelligence and how it can be used to discover and predict collective variables from spatiotemporal data generated by molecular dynamics simulations.
CTIN: Robust Contextual Transformer Network for Inertial Navigation
Authors: Bingbing Rao, Ehsan Kazemi, Yifan Ding, Devu M Shila, Frank M. Tucker, Liqiang Wang
Date: 2021-12-03 00:00:00
Tasks: Decoder, Multi-Task Learning, Position

Recently, data-driven inertial navigation approaches have demonstrated their capability of using well-trained neural networks to obtain accurate position estimates from inertial measurement units (IMU) measurements. In this paper, we propose a novel robust Contextual Transformer-based network for Inertial Navigation~(CTIN) to accurately predict velocity and trajectory. To this end, we first design a ResNet-based encoder enhanced by local and global multi-head self-attention to capture spatial contextual information from IMU measurements. Then we fuse these spatial representations with temporal knowledge by leveraging multi-head attention in the Transformer decoder. Finally, multi-task learning with uncertainty reduction is leveraged to improve learning efficiency and prediction accuracy of velocity and trajectory. Through extensive experiments over a wide range of inertial datasets~(e.g. RIDI, OxIOD, RoNIN, IDOL, and our own), CTIN is very robust and outperforms state-of-the-art models.
Investigating the Impact of 9/11 on The Simpsons through Natural Language Processing
Authors: Athena Xiourouppa
Date: 2021-12-02 00:00:00
Tasks: Cultural Vocal Bursts Intensity Prediction

The impact of real world events on fictional media is particularly apparent in the American cartoon series The Simpsons. While there are often very direct pop culture references evident in the dialogue and visual gags of the show, subtle changes in tone or sentiment may not be so obvious. Our aim was to use Natural Language Processing to attempt to search for changes in word frequency, topic, and sentiment before and after the September 11 terrorist attacks in New York. No clear trend change was seen, there was a slight decrease in the average sentiment over time around the relevant period between 2000 and 2002, but the scripts still maintained an overall positive value, indicating that the comedic nature of The Simpsons did not wane particularly significantly. The exploration of other social issues and even specific character statistics is needed to bolster the findings here.
Dense Extreme Inception Network for Edge Detection
Authors: Xavier Soria, Angel Sappa, Patricio Humanante, Arash Akbarinia
Date: 2021-12-04 00:00:00
Tasks: Edge Detection

<<<This is a pre-acceptance version, please, go through Pattern Recognition Journal on Sciencedirect to read the final version>>>. Edge detection is the basis of many computer vision applications. State of the art predominantly relies on deep learning with two decisive factors: dataset content and network's architecture. Most of the publicly available datasets are not curated for edge detection tasks. Here, we offer a solution to this constraint. First, we argue that edges, contours and boundaries, despite their overlaps, are three distinct visual features requiring separate benchmark datasets. To this end, we present a new dataset of edges. Second, we propose a novel architecture, termed Dense Extreme Inception Network for Edge Detection (DexiNed), that can be trained from scratch without any pre-trained weights. DexiNed outperforms other algorithms in the presented dataset. It also generalizes well to other datasets without any fine-tuning. The higher quality of DexiNed is also perceptually evident thanks to the sharper and finer edges it outputs.
Functional Regularization for Reinforcement Learning via Learned Fourier Features
Authors: Alexander C. Li, Deepak Pathak
Date: 2021-12-06 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

We propose a simple architecture for deep reinforcement learning by embedding inputs into a learned Fourier basis and show that it improves the sample efficiency of both state-based and image-based RL. We perform infinite-width analysis of our architecture using the Neural Tangent Kernel and theoretically show that tuning the initial variance of the Fourier basis is equivalent to functional regularization of the learned deep network. That is, these learned Fourier features allow for adjusting the degree to which networks underfit or overfit different frequencies in the training data, and hence provide a controlled mechanism to improve the stability and performance of RL optimization. Empirically, this allows us to prioritize learning low-frequency functions and speed up learning by reducing networks' susceptibility to noise in the optimization process, such as during Bellman updates. Experiments on standard state-based and image-based RL benchmarks show clear benefits of our architecture over the baselines. Website at https://alexanderli.com/learned-fourier-features
Human Parity on CommonsenseQA: Augmenting Self-Attention with External Attention
Authors: Yichong Xu, Chenguang Zhu, Shuohang Wang, Siqi Sun, Hao Cheng, Xiaodong Liu, Jianfeng Gao, Pengcheng He, Michael Zeng, Xuedong Huang
Date: 2021-12-06 00:00:00
Tasks: Common Sense Reasoning

Most of today's AI systems focus on using self-attention mechanisms and transformer architectures on large amounts of diverse data to achieve impressive performance gains. In this paper, we propose to augment the transformer architecture with an external attention mechanism to bring external knowledge and context to bear. By integrating external information into the prediction process, we hope to reduce the need for ever-larger models and increase the democratization of AI systems. We find that the proposed external attention mechanism can significantly improve the performance of existing AI systems, allowing practitioners to easily customize foundation AI models to many diverse downstream applications. In particular, we focus on the task of Commonsense Reasoning, demonstrating that the proposed external attention mechanism can augment existing transformer models and significantly improve the model's reasoning capabilities. The proposed system, Knowledgeable External Attention for commonsense Reasoning (KEAR), reaches human parity on the open CommonsenseQA research benchmark with an accuracy of 89.4\% in comparison to the human accuracy of 88.9\%.
GAM Changer: Editing Generalized Additive Models with Interactive Visualization
Authors: Zijie J. Wang, Alex Kale, Harsha Nori, Peter Stella, Mark Nunnally, Duen Horng Chau, Mihaela Vorvoreanu, Jennifer Wortman Vaughan, Rich Caruana
Date: 2021-12-06 00:00:00
Tasks: Additive models, Interpretable Machine Learning

Recent strides in interpretable machine learning (ML) research reveal that models exploit undesirable patterns in the data to make predictions, which potentially causes harms in deployment. However, it is unclear how we can fix these models. We present our ongoing work, GAM Changer, an open-source interactive system to help data scientists and domain experts easily and responsibly edit their Generalized Additive Models (GAMs). With novel visualization techniques, our tool puts interpretability into action -- empowering human users to analyze, validate, and align model behaviors with their knowledge and values. Built using modern web technologies, our tool runs locally in users' computational notebooks or web browsers without requiring extra compute resources, lowering the barrier to creating more responsible ML models. GAM Changer is available at https://interpret.ml/gam-changer.
Unsupervised Domain Adaptation for Semantic Image Segmentation: a Comprehensive Survey
Authors: Gabriela Csurka, Riccardo Volpi, Boris Chidlovskii
Date: 2021-12-06 00:00:00
Tasks: Domain Adaptation, Domain Generalization, image-classification, Image Classification, Image Segmentation, Segmentation, Semantic Segmentation, Source-Free Domain Adaptation, Survey, Test-time Adaptation, Unsupervised Domain Adaptation

Semantic segmentation plays a fundamental role in a broad variety of computer vision applications, providing key information for the global understanding of an image. Yet, the state-of-the-art models rely on large amount of annotated samples, which are more expensive to obtain than in tasks such as image classification. Since unlabelled data is instead significantly cheaper to obtain, it is not surprising that Unsupervised Domain Adaptation reached a broad success within the semantic segmentation community. This survey is an effort to summarize five years of this incredibly rapidly growing field, which embraces the importance of semantic segmentation itself and a critical need of adapting segmentation models to new environments. We present the most important semantic segmentation methods; we provide a comprehensive survey on domain adaptation techniques for semantic segmentation; we unveil newer trends such as multi-domain learning, domain generalization, test-time adaptation or source-free domain adaptation; we conclude this survey by describing datasets and benchmarks most widely used in semantic segmentation research. We hope that this survey will provide researchers across academia and industry with a comprehensive reference guide and will help them in fostering new research directions in the field.
Simulation Intelligence: Towards a New Generation of Scientific Methods
Authors: Alexander Lavin, David Krakauer, Hector Zenil, Justin Gottschlich, Tim Mattson, Johann Brehmer, Anima Anandkumar, Sanjay Choudry, Kamil Rocki, Atılım Güneş Baydin, Carina Prunkl, Brooks Paige, Olexandr Isayev, Erik Peterson, Peter L. McMahon, Jakob Macke, Kyle Cranmer, Jiaxin Zhang, Haruko Wainwright, Adi Hanuka, Manuela Veloso, Samuel Assefa, Stephan Zheng, Avi Pfeffer
Date: 2021-12-06 00:00:00
Tasks: Probabilistic Programming, scientific discovery

The original "Seven Motifs" set forth a roadmap of essential methods for the field of scientific computing, where a motif is an algorithmic method that captures a pattern of computation and data movement. We present the "Nine Motifs of Simulation Intelligence", a roadmap for the development and integration of the essential algorithms necessary for a merger of scientific computing, scientific simulation, and artificial intelligence. We call this merger simulation intelligence (SI), for short. We argue the motifs of simulation intelligence are interconnected and interdependent, much like the components within the layers of an operating system. Using this metaphor, we explore the nature of each layer of the simulation intelligence operating system stack (SI-stack) and the motifs therein: (1) Multi-physics and multi-scale modeling; (2) Surrogate modeling and emulation; (3) Simulation-based inference; (4) Causal modeling and inference; (5) Agent-based modeling; (6) Probabilistic programming; (7) Differentiable programming; (8) Open-ended optimization; (9) Machine programming. We believe coordinated efforts between motifs offers immense opportunity to accelerate scientific discovery, from solving inverse problems in synthetic biology and climate science, to directing nuclear energy experiments and predicting emergent behavior in socioeconomic settings. We elaborate on each layer of the SI-stack, detailing the state-of-art methods, presenting examples to highlight challenges and opportunities, and advocating for specific ways to advance the motifs and the synergies from their combinations. Advancing and integrating these technologies can enable a robust and efficient hypothesis-simulation-analysis type of scientific method, which we introduce with several use-cases for human-machine teaming and automated science.
CALVIN: A Benchmark for Language-Conditioned Policy Learning for Long-Horizon Robot Manipulation Tasks
Authors: Oier Mees, Lukas Hermann, Erick Rosete-Beas, Wolfram Burgard
Date: 2021-12-06 00:00:00
Tasks: Continuous Control, Imitation Learning, Natural Language Visual Grounding, Robotic Grasping, Robot Manipulation

General-purpose robots coexisting with humans in their environment must learn to relate human language to their perceptions and actions to be useful in a range of daily tasks. Moreover, they need to acquire a diverse repertoire of general-purpose skills that allow composing long-horizon tasks by following unconstrained language instructions. In this paper, we present CALVIN (Composing Actions from Language and Vision), an open-source simulated benchmark to learn long-horizon language-conditioned tasks. Our aim is to make it possible to develop agents that can solve many robotic manipulation tasks over a long horizon, from onboard sensors, and specified only via human language. CALVIN tasks are more complex in terms of sequence length, action space, and language than existing vision-and-language task datasets and supports flexible specification of sensor suites. We evaluate the agents in zero-shot to novel language instructions and to novel environments and objects. We show that a baseline model based on multi-context imitation learning performs poorly on CALVIN, suggesting that there is significant room for developing innovative agents that learn to relate human language to their world models with this benchmark.
Context-Aware Transfer Attacks for Object Detection
Authors: Zikui Cai, Xinxin Xie, Shasha Li, Mingjun Yin, Chengyu Song, Srikanth V. Krishnamurthy, Amit K. Roy-Chowdhury, M. Salman Asif
Date: 2021-12-06 00:00:00
Tasks: Object, object-detection, Object Detection

Blackbox transfer attacks for image classifiers have been extensively studied in recent years. In contrast, little progress has been made on transfer attacks for object detectors. Object detectors take a holistic view of the image and the detection of one object (or lack thereof) often depends on other objects in the scene. This makes such detectors inherently context-aware and adversarial attacks in this space are more challenging than those targeting image classifiers. In this paper, we present a new approach to generate context-aware attacks for object detectors. We show that by using co-occurrence of objects and their relative locations and sizes as context information, we can successfully generate targeted mis-categorization attacks that achieve higher transfer success rates on blackbox object detectors than the state-of-the-art. We test our approach on a variety of object detectors with images from PASCAL VOC and MS COCO datasets and demonstrate up to $20$ percentage points improvement in performance compared to the other state-of-the-art methods.
Multi-scale Feature Learning Dynamics: Insights for Double Descent
Authors: Mohammad Pezeshki, Amartya Mitra, Yoshua Bengio, Guillaume Lajoie
Date: 2021-12-06 00:00:00

A key challenge in building theoretical foundations for deep learning is the complex optimization dynamics of neural networks, resulting from the high-dimensional interactions between the large number of network parameters. Such non-trivial dynamics lead to intriguing behaviors such as the phenomenon of "double descent" of the generalization error. The more commonly studied aspect of this phenomenon corresponds to model-wise double descent where the test error exhibits a second descent with increasing model complexity, beyond the classical U-shaped error curve. In this work, we investigate the origins of the less studied epoch-wise double descent in which the test error undergoes two non-monotonous transitions, or descents as the training time increases. By leveraging tools from statistical physics, we study a linear teacher-student setup exhibiting epoch-wise double descent similar to that in deep neural networks. In this setting, we derive closed-form analytical expressions for the evolution of generalization error over training. We find that double descent can be attributed to distinct features being learned at different scales: as fast-learning features overfit, slower-learning features start to fit, resulting in a second descent in test error. We validate our findings through numerical experiments where our theory accurately predicts empirical findings and remains consistent with observations in deep neural networks.
Physically Consistent Neural Networks for building thermal modeling: theory and analysis
Authors: Loris Di Natale, Bratislav Svetozarevic, Philipp Heer, Colin N. Jones
Date: 2021-12-06 00:00:00

Due to their high energy intensity, buildings play a major role in the current worldwide energy transition. Building models are ubiquitous since they are needed at each stage of the life of buildings, i.e. for design, retrofitting, and control operations. Classical white-box models, based on physical equations, are bound to follow the laws of physics but the specific design of their underlying structure might hinder their expressiveness and hence their accuracy. On the other hand, black-box models are better suited to capture nonlinear building dynamics and thus can often achieve better accuracy, but they require a lot of data and might not follow the laws of physics, a problem that is particularly common for neural network (NN) models. To counter this known generalization issue, physics-informed NNs have recently been introduced, where researchers introduce prior knowledge in the structure of NNs to ground them in known underlying physical laws and avoid classical NN generalization issues. In this work, we present a novel physics-informed NN architecture, dubbed Physically Consistent NN (PCNN), which only requires past operational data and no engineering overhead, including prior knowledge in a linear module running in parallel to a classical NN. We formally prove that such networks are physically consistent - by design and even on unseen data - with respect to different control inputs and temperatures outside and in neighboring zones. We demonstrate their performance on a case study, where the PCNN attains an accuracy up to 40% better than a classical physics-based resistance-capacitance model on 3-day long prediction horizons. Furthermore, despite their constrained structure, PCNNs attain similar performance to classical NNs on the validation data, overfitting the training data less and retaining high expressiveness to tackle the generalization issue.
A New Sentence Extraction Strategy for Unsupervised Extractive Summarization Methods
Authors: Dehao Tao, Yingzhu Xiong, Zhongliang Yang, Yongfeng Huang
Date: 2021-12-06 00:00:00
Tasks: Extractive Summarization, Extractive Text Summarization, Sentence, Text Summarization, Unsupervised Extractive Summarization

In recent years, text summarization methods have attracted much attention again thanks to the researches on neural network models. Most of the current text summarization methods based on neural network models are supervised methods which need large-scale datasets. However, large-scale datasets are difficult to obtain in practical applications. In this paper, we model the task of extractive text summarization methods from the perspective of Information Theory, and then describe the unsupervised extractive methods with a uniform framework. To improve the feature distribution and to decrease the mutual information of summarization sentences, we propose a new sentence extraction strategy which can be applied to existing unsupervised extractive methods. Experiments are carried out on different datasets, and results show that our strategy is indeed effective and in line with expectations.
Student of Games: A unified learning algorithm for both perfect and imperfect information games
Authors: Martin Schmid, Matej Moravcik, Neil Burch, Rudolf Kadlec, Josh Davidson, Kevin Waugh, Nolan Bard, Finbarr Timbers, Marc Lanctot, G. Zacharias Holland, Elnaz Davoodi, Alden Christianson, Michael Bowling
Date: 2021-12-06 00:00:00

Games have a long history as benchmarks for progress in artificial intelligence. Approaches using search and learning produced strong performance across many perfect information games, and approaches using game-theoretic reasoning and learning demonstrated strong performance for specific imperfect information poker variants. We introduce Student of Games, a general-purpose algorithm that unifies previous approaches, combining guided search, self-play learning, and game-theoretic reasoning. Student of Games achieves strong empirical performance in large perfect and imperfect information games -- an important step towards truly general algorithms for arbitrary environments. We prove that Student of Games is sound, converging to perfect play as available computation and approximation capacity increases. Student of Games reaches strong performance in chess and Go, beats the strongest openly available agent in heads-up no-limit Texas hold'em poker, and defeats the state-of-the-art agent in Scotland Yard, an imperfect information game that illustrates the value of guided search, learning, and game-theoretic reasoning.
Tele-EvalNet: A Low-cost, Teleconsultation System for Home based Rehabilitation of Stroke Survivors using Multiscale CNN-LSTM Architecture
Authors: Aditya Kanade, Mansi Sharma, M. Manivannan
Date: 2021-12-06 00:00:00

Technology has an important role to play in the field of Rehabilitation, improving patient outcomes and reducing healthcare costs. However, existing approaches lack clinical validation, robustness and ease of use. We propose Tele-EvalNet, a novel system consisting of two components: a live feedback model and an overall performance evaluation model. The live feedback model demonstrates feedback on exercise correctness with easy to understand instructions highlighted using color markers. The overall performance evaluation model learns a mapping of joint data to scores, given to the performance by clinicians. The model does this by extracting clinically approved features from joint data. Further, these features are encoded to a lower dimensional space with an autoencoder. A novel multi-scale CNN-LSTM network is proposed to learn a mapping of performance data to the scores by leveraging features extracted at multiple scales. The proposed system shows a high degree of improvement in score predictions and outperforms the state-of-the-art rehabilitation models.
UniLog: Deploy One Model and Specialize it for All Log Analysis Tasks
Authors: Yichen Zhu, Weibin Meng, Ying Liu, Shenglin Zhang, Tao Han, Shimin Tao, Dan Pei
Date: 2021-12-06 00:00:00
Tasks: All

UniLog: Deploy One Model and Specialize it for All Log Analysis Tasks