pwc-archive/papers-with-abstracts huggingface dataset:
Using Machine Learning and Data Mining to Leverage Community Knowledge for the Engineering of Stable Metal-Organic Frameworks
Authors: Aditya Nandy, Chenru Duan, Heather J. Kulik
Date: 2021-06-24 00:00:00

Although the tailored metal active sites and porous architectures of MOFs hold great promise for engineering challenges ranging from gas separations to catalysis, a lack of understanding of how to improve their stability limits their use in practice. To overcome this limitation, we extract thousands of published reports of the key aspects of MOF stability necessary for their practical application: the ability to withstand high temperatures without degrading and the capacity to be activated by removal of solvent molecules. From nearly 4,000 manuscripts, we use natural language processing and automated image analysis to obtain over 2,000 solvent-removal stability measures and 3,000 thermal degradation temperatures. We analyze the relationships between stability properties and the chemical and geometric structures in this set to identify limits of prior heuristics derived from smaller sets of MOFs. By training predictive machine learning (ML, i.e., Gaussian process and artificial neural network) models to encode the structure-property relationships with graph- and pore-structure-based representations, we are able to make predictions of stability orders of magnitude faster than conventional physics-based modeling or experiment. Interpretation of important features in ML models provides insights that we use to identify strategies to engineer increased stability into typically unstable 3d-containing MOFs that are frequently targeted for catalytic applications. We expect our approach to accelerate the time to discovery of stable, practical MOF materials for a wide range of applications.
Cutting Down on Prompts and Parameters: Simple Few-Shot Learning with Language Models
Authors: Robert L. Logan IV, Ivana Balažević, Eric Wallace, Fabio Petroni, Sameer Singh, Sebastian Riedel
Date: 2021-06-24 00:00:00
Proceeding: Findings (ACL) 2022 5
Tasks: Few-Shot Learning, Prompt Engineering

Prompting language models (LMs) with training examples and task descriptions has been seen as critical to recent successes in few-shot learning. In this work, we show that finetuning LMs in the few-shot setting can considerably reduce the need for prompt engineering. In fact, one can use null prompts, prompts that contain neither task-specific templates nor training examples, and achieve competitive accuracy to manually-tuned prompts across a wide range of tasks. While finetuning LMs does introduce new parameters for each downstream task, we show that this memory overhead can be substantially reduced: finetuning only the bias terms can achieve comparable or better accuracy than standard finetuning while only updating 0.1% of the parameters. All in all, we recommend finetuning LMs for few-shot learning as it is more accurate, robust to different prompts, and can be made nearly as efficient as using frozen LMs.
Scalable Perception-Action-Communication Loops with Convolutional and Graph Neural Networks
Authors: Ting-Kuei Hu, Fernando Gama, Tianlong Chen, Wenqing Zheng, Zhangyang Wang, Alejandro Ribeiro, Brian M. Sadler
Date: 2021-06-24 00:00:00
Tasks: Graph Neural Network, Imitation Learning

In this paper, we present a perception-action-communication loop design using Vision-based Graph Aggregation and Inference (VGAI). This multi-agent decentralized learning-to-control framework maps raw visual observations to agent actions, aided by local communication among neighboring agents. Our framework is implemented by a cascade of a convolutional and a graph neural network (CNN / GNN), addressing agent-level visual perception and feature learning, as well as swarm-level communication, local information aggregation and agent action inference, respectively. By jointly training the CNN and GNN, image features and communication messages are learned in conjunction to better address the specific task. We use imitation learning to train the VGAI controller in an offline phase, relying on a centralized expert controller. This results in a learned VGAI controller that can be deployed in a distributed manner for online execution. Additionally, the controller exhibits good scaling properties, with training in smaller teams and application in larger teams. Through a multi-agent flocking application, we demonstrate that VGAI yields performance comparable to or better than other decentralized controllers, using only the visual input modality and without accessing precise location or motion state information.
Multifidelity Modeling for Physics-Informed Neural Networks (PINNs)
Authors: Michael Penwarden, Shandian Zhe, Akil Narayan, Robert M. Kirby
Date: 2021-06-25 00:00:00

Multifidelity simulation methodologies are often used in an attempt to judiciously combine low-fidelity and high-fidelity simulation results in an accuracy-increasing, cost-saving way. Candidates for this approach are simulation methodologies for which there are fidelity differences connected with significant computational cost differences. Physics-informed Neural Networks (PINNs) are candidates for these types of approaches due to the significant difference in training times required when different fidelities (expressed in terms of architecture width and depth as well as optimization criteria) are employed. In this paper, we propose a particular multifidelity approach applied to PINNs that exploits low-rank structure. We demonstrate that width, depth, and optimization criteria can be used as parameters related to model fidelity, and show numerical justification of cost differences in training due to fidelity parameter choices. We test our multifidelity scheme on various canonical forward PDE models that have been presented in the emerging PINNs literature.
A Source-Criticism Debiasing Method for GloVe Embeddings
Authors: Hope McGovern
Date: 2021-06-25 00:00:00
Tasks: Word Embeddings

It is well-documented that word embeddings trained on large public corpora consistently exhibit known human social biases. Although many methods for debiasing exist, almost all fixate on completely eliminating biased information from the embeddings and often diminish training set size in the process. In this paper, we present a simple yet effective method for debiasing GloVe word embeddings (Pennington et al., 2014) which works by incorporating explicit information about training set bias rather than removing biased data outright. Our method runs quickly and efficiently with the help of a fast bias gradient approximation method from Brunet et al. (2019). As our approach is akin to the notion of 'source criticism' in the humanities, we term our method Source-Critical GloVe (SC-GloVe). We show that SC-GloVe reduces the effect size on Word Embedding Association Test (WEAT) sets without sacrificing training data or TOP-1 performance.
Identifying malicious accounts in Blockchains using Domain Names and associated temporal properties
Authors: Rohit Kumar Sachan, Rachit Agarwal, Sandeep Kumar Shukla
Date: 2021-06-25 00:00:00

The rise in the adoption of blockchain technology has led to increased illegal activities by cyber-criminals costing billions of dollars. Many machine learning algorithms are applied to detect such illegal behavior. These algorithms are often trained on the transaction behavior and, in some cases, trained on the vulnerabilities that exist in the system. In our approach, we study the feasibility of using metadata such as Domain Name (DN) associated with the account in the blockchain and identify whether an account should be tagged malicious or not. Here, we leverage the temporal aspects attached to the DNs. Our results identify 144930 DNs that show malicious behavior, and out of these, 54114 DNs show persistent malicious behavior over time. Nonetheless, none of these identified malicious DNs were reported in new officially tagged malicious blockchain DNs.
Vulnerability and Transaction behavior based detection of Malicious Smart Contracts
Authors: Rachit Agarwal, Tanmay Thapliyal, Sandeep Kumar Shukla
Date: 2021-06-25 00:00:00

Smart Contracts (SCs) in Ethereum can automate tasks and provide different functionalities to a user. Such automation is enabled by the `Turing-complete' nature of the programming language (Solidity) in which SCs are written. This also opens up different vulnerabilities and bugs in SCs that malicious actors exploit to carry out malicious or illegal activities on the cryptocurrency platform. In this work, we study the correlation between malicious activities and the vulnerabilities present in SCs and find that some malicious activities are correlated with certain types of vulnerabilities. We then develop and study the feasibility of a scoring mechanism that corresponds to the severity of the vulnerabilities present in SCs to determine if it is a relevant feature to identify suspicious SCs. We analyze the utility of severity score towards detection of suspicious SCs using unsupervised machine learning (ML) algorithms across different temporal granularities and identify behavioral changes. In our experiments with on-chain SCs, we were able to find a total of 1094 benign SCs across different granularities which behave similar to malicious SCs, with the inclusion of the smart contract vulnerability scores in the feature set.
Binary Matrix Factorisation and Completion via Integer Programming
Authors: Reka A. Kovacs, Oktay Gunluk, Raphael A. Hauser
Date: 2021-06-25 00:00:00

Binary matrix factorisation is an essential tool for identifying discrete patterns in binary data. In this paper we consider the rank-k binary matrix factorisation problem (k-BMF) under Boolean arithmetic: we are given an n x m binary matrix X with possibly missing entries and need to find two binary matrices A and B of dimension n x k and k x m respectively, which minimise the distance between X and the Boolean product of A and B in the squared Frobenius distance. We present a compact and two exponential size integer programs (IPs) for k-BMF and show that the compact IP has a weak LP relaxation, while the exponential size IPs have a stronger equivalent LP relaxation. We introduce a new objective function, which differs from the traditional squared Frobenius objective in attributing a weight to zero entries of the input matrix that is proportional to the number of times the zero is erroneously covered in a rank-k factorisation. For one of the exponential size IPs we describe a computational approach based on column generation. Experimental results on synthetic and real word datasets suggest that our integer programming approach is competitive against available methods for k-BMF and provides accurate low-error factorisations.
Evaluation of Deep-Learning-Based Voice Activity Detectors and Room Impulse Response Models in Reverberant Environments
Authors: Amir Ivry, Israel Cohen, Baruch Berdugo
Date: 2021-06-25 00:00:00
Tasks: All, Room Impulse Response (RIR)

State-of-the-art deep-learning-based voice activity detectors (VADs) are often trained with anechoic data. However, real acoustic environments are generally reverberant, which causes the performance to significantly deteriorate. To mitigate this mismatch between training data and real data, we simulate an augmented training set that contains nearly five million utterances. This extension comprises of anechoic utterances and their reverberant modifications, generated by convolutions of the anechoic utterances with a variety of room impulse responses (RIRs). We consider five different models to generate RIRs, and five different VADs that are trained with the augmented training set. We test all trained systems in three different real reverberant environments. Experimental results show $20\%$ increase on average in accuracy, precision and recall for all detectors and response models, compared to anechoic training. Furthermore, one of the RIR models consistently yields better performance than the other models, for all the tested VADs. Additionally, one of the VADs consistently outperformed the other VADs in all experiments.
Phoneme-aware and Channel-wise Attentive Learning for Text DependentSpeaker Verification
Authors: Yan Liu, Zheng Li, Lin Li, Qingyang Hong
Date: 2021-06-25 00:00:00
Tasks: Multi-Task Learning, Speaker Verification, Text-Dependent Speaker Verification

This paper proposes a multi-task learning network with phoneme-aware and channel-wise attentive learning strategies for text-dependent Speaker Verification (SV). In the proposed structure, the frame-level multi-task learning along with the segment-level adversarial learning is adopted for speaker embedding extraction. The phoneme-aware attentive pooling is exploited on frame-level features in the main network for speaker classifier, with the corresponding posterior probability for the phoneme distribution in the auxiliary subnet. Further, the introduction of Squeeze and Excitation (SE-block) performs dynamic channel-wise feature recalibration, which improves the representational ability. The proposed method exploits speaker idiosyncrasies associated with pass-phrases, and is further improved by the phoneme-aware attentive pooling and SE-block from temporal and channel-wise aspects, respectively. The experiments conducted on RSR2015 Part 1 database confirm that the proposed system achieves outstanding results for textdependent SV.
Deep Residual Echo Suppression with A Tunable Tradeoff Between Signal Distortion and Echo Suppression
Authors: Amir Ivry, Israel Cohen, Baruch Berdugo
Date: 2021-06-25 00:00:00

In this paper, we propose a residual echo suppression method using a UNet neural network that directly maps the outputs of a linear acoustic echo canceler to the desired signal in the spectral domain. This system embeds a design parameter that allows a tunable tradeoff between the desired-signal distortion and residual echo suppression in double-talk scenarios. The system employs 136 thousand parameters, and requires 1.6 Giga floating-point operations per second and 10 Mega-bytes of memory. The implementation satisfies both the timing requirements of the AEC challenge and the computational and memory limitations of on-device applications. Experiments are conducted with 161~h of data from the AEC challenge database and from real independent recordings. We demonstrate the performance of the proposed system in real-life conditions and compare it with two competing methods regarding echo suppression and desired-signal distortion, generalization to various environments, and robustness to high echo levels.
Connecting Sphere Manifolds Hierarchically for Regularization
Authors: Damien Scieur, Youngsung Kim
Date: 2021-06-25 00:00:00

This paper considers classification problems with hierarchically organized classes. We force the classifier (hyperplane) of each class to belong to a sphere manifold, whose center is the classifier of its super-class. Then, individual sphere manifolds are connected based on their hierarchical relations. Our technique replaces the last layer of a neural network by combining a spherical fully-connected layer with a hierarchical layer. This regularization is shown to improve the performance of widely used deep neural network architectures (ResNet and DenseNet) on publicly available datasets (CIFAR100, CUB200, Stanford dogs, Stanford cars, and Tiny-ImageNet).
Circumpapillary OCT-Focused Hybrid Learning for Glaucoma Grading Using Tailored Prototypical Neural Networks
Authors: Gabriel García, Rocío del Amor, Adrián Colomer, Rafael Verdú-Monedero, Juan Morales-Sánchez, Valery Naranjo
Date: 2021-06-25 00:00:00
Tasks: Few-Shot Learning

Glaucoma is one of the leading causes of blindness worldwide and Optical Coherence Tomography (OCT) is the quintessential imaging technique for its detection. Unlike most of the state-of-the-art studies focused on glaucoma detection, in this paper, we propose, for the first time, a novel framework for glaucoma grading using raw circumpapillary B-scans. In particular, we set out a new OCT-based hybrid network which combines hand-driven and deep learning algorithms. An OCT-specific descriptor is proposed to extract hand-crafted features related to the retinal nerve fibre layer (RNFL). In parallel, an innovative CNN is developed using skip-connections to include tailored residual and attention modules to refine the automatic features of the latent space. The proposed architecture is used as a backbone to conduct a novel few-shot learning based on static and dynamic prototypical networks. The k-shot paradigm is redefined giving rise to a supervised end-to-end system which provides substantial improvements discriminating between healthy, early and advanced glaucoma samples. The training and evaluation processes of the dynamic prototypical network are addressed from two fused databases acquired via Heidelberg Spectralis system. Validation and testing results reach a categorical accuracy of 0.9459 and 0.8788 for glaucoma grading, respectively. Besides, the high performance reported by the proposed model for glaucoma detection deserves a special mention. The findings from the class activation maps are directly in line with the clinicians' opinion since the heatmaps pointed out the RNFL as the most relevant structure for glaucoma diagnosis.
A Novel Self-Learning Framework for Bladder Cancer Grading Using Histopathological Images
Authors: Gabriel García, Anna Esteve, Adrián Colomer, David Ramos, Valery Naranjo
Date: 2021-06-25 00:00:00
Tasks: Clustering, Prognosis, Self-Learning

Recently, bladder cancer has been significantly increased in terms of incidence and mortality. Currently, two subtypes are known based on tumour growth: non-muscle invasive (NMIBC) and muscle-invasive bladder cancer (MIBC). In this work, we focus on the MIBC subtype because it is of the worst prognosis and can spread to adjacent organs. We present a self-learning framework to grade bladder cancer from histological images stained via immunohistochemical techniques. Specifically, we propose a novel Deep Convolutional Embedded Attention Clustering (DCEAC) which allows classifying histological patches into different severity levels of the disease, according to the patterns established in the literature. The proposed DCEAC model follows a two-step fully unsupervised learning methodology to discern between non-tumour, mild and infiltrative patterns from high-resolution samples of 512x512 pixels. Our system outperforms previous clustering-based methods by including a convolutional attention module, which allows refining the features of the latent space before the classification stage. The proposed network exceeds state-of-the-art approaches by 2-3% across different metrics, achieving a final average accuracy of 0.9034 in a multi-class scenario. Furthermore, the reported class activation maps evidence that our model is able to learn by itself the same patterns that clinicians consider relevant, without incurring prior annotation steps. This fact supposes a breakthrough in muscle-invasive bladder cancer grading which bridges the gap with respect to train the model on labelled data.
Multi-player Multi-armed Bandits with Collision-Dependent Reward Distributions
Authors: Chengshuai Shi, Cong Shen
Date: 2021-06-25 00:00:00
Tasks: Multi-Armed Bandits

We study a new stochastic multi-player multi-armed bandits (MP-MAB) problem, where the reward distribution changes if a collision occurs on the arm. Existing literature always assumes a zero reward for involved players if collision happens, but for applications such as cognitive radio, the more realistic scenario is that collision reduces the mean reward but not necessarily to zero. We focus on the more practical no-sensing setting where players do not perceive collisions directly, and propose the Error-Correction Collision Communication (EC3) algorithm that models implicit communication as a reliable communication over noisy channel problem, for which random coding error exponent is used to establish the optimal regret that no communication protocol can beat. Finally, optimizing the tradeoff between code length and decoding error rate leads to a regret that approaches the centralized MP-MAB regret, which represents a natural lower bound. Experiments with practical error-correction codes on both synthetic and real-world datasets demonstrate the superiority of EC3. In particular, the results show that the choice of coding schemes has a profound impact on the regret performance.
Shape registration in the time of transformers
Authors: Giovanni Trappolini, Luca Cosmo, Luca Moschella, Riccardo Marin, Simone Melzi, Emanuele Rodolà
Date: 2021-06-25 00:00:00
Proceeding: NeurIPS 2021 12

In this paper, we propose a transformer-based procedure for the efficient registration of non-rigid 3D point clouds. The proposed approach is data-driven and adopts for the first time the transformer architecture in the registration task. Our method is general and applies to different settings. Given a fixed template with some desired properties (e.g. skinning weights or other animation cues), we can register raw acquired data to it, thereby transferring all the template properties to the input geometry. Alternatively, given a pair of shapes, our method can register the first onto the second (or vice-versa), obtaining a high-quality dense correspondence between the two. In both contexts, the quality of our results enables us to target real applications such as texture transfer and shape interpolation. Furthermore, we also show that including an estimation of the underlying density of the surface eases the learning process. By exploiting the potential of this architecture, we can train our model requiring only a sparse set of ground truth correspondences ($10\sim20\%$ of the total points). The proposed model and the analysis that we perform pave the way for future exploration of transformer-based architectures for registration and matching applications. Qualitative and quantitative evaluations demonstrate that our pipeline outperforms state-of-the-art methods for deformable and unordered 3D data registration on different datasets and scenarios.
Prediction of Hereditary Cancers Using Neural Networks
Authors: Zoe Guan, Giovanni Parmigiani, Danielle Braun, Lorenzo Trippa
Date: 2021-06-25 00:00:00
Tasks: Prediction

Family history is a major risk factor for many types of cancer. Mendelian risk prediction models translate family histories into cancer risk predictions based on knowledge of cancer susceptibility genes. These models are widely used in clinical practice to help identify high-risk individuals. Mendelian models leverage the entire family history, but they rely on many assumptions about cancer susceptibility genes that are either unrealistic or challenging to validate due to low mutation prevalence. Training more flexible models, such as neural networks, on large databases of pedigrees can potentially lead to accuracy gains. In this paper, we develop a framework to apply neural networks to family history data and investigate their ability to learn inherited susceptibility to cancer. While there is an extensive literature on neural networks and their state-of-the-art performance in many tasks, there is little work applying them to family history data. We propose adaptations of fully-connected neural networks and convolutional neural networks to pedigrees. In data simulated under Mendelian inheritance, we demonstrate that our proposed neural network models are able to achieve nearly optimal prediction performance. Moreover, when the observed family history includes misreported cancer diagnoses, neural networks are able to outperform the Mendelian BRCAPRO model embedding the correct inheritance laws. Using a large dataset of over 200,000 family histories, the Risk Service cohort, we train prediction models for future risk of breast cancer. We validate the models using data from the Cancer Genetics Network.