pwc-archive/papers-with-abstracts huggingface dataset:
Robustness Analysis of Deep Learning Models for Population Synthesis
Authors: Daniel Opoku Mensah, Godwin Badu-Marfo, Bilal Farooq
Date: 2022-11-23 00:00:00
Tasks: Deep Learning, Generative Adversarial Network, Synthetic Data Generation

Deep generative models have become useful for synthetic data generation, particularly population synthesis. The models implicitly learn the probability distribution of a dataset and can draw samples from a distribution. Several models have been proposed, but their performance is only tested on a single cross-sectional sample. The implementation of population synthesis on single datasets is seen as a drawback that needs further studies to explore the robustness of the models on multiple datasets. While comparing with the real data can increase trust and interpretability of the models, techniques to evaluate deep generative models' robustness for population synthesis remain underexplored. In this study, we present bootstrap confidence interval for the deep generative models, an approach that computes efficient confidence intervals for mean errors predictions to evaluate the robustness of the models to multiple datasets. Specifically, we adopt the tabular-based Composite Travel Generative Adversarial Network (CTGAN) and Variational Autoencoder (VAE), to estimate the distribution of the population, by generating agents that have tabular data using several samples over time from the same study area. The models are implemented on multiple travel diaries of Montreal Origin- Destination Survey of 2008, 2013, and 2018 and compare the predictive performance under varying sample sizes from multiple surveys. Results show that the predictive errors of CTGAN have narrower confidence intervals indicating its robustness to multiple datasets of the varying sample sizes when compared to VAE. Again, the evaluation of model robustness against varying sample size shows a minimal decrease in model performance with decrease in sample size. This study directly supports agent-based modelling by enabling finer synthetic generation of populations in a reliable environment.
Multi-Environment Pretraining Enables Transfer to Action Limited Datasets
Authors: David Venuto, Sherry Yang, Pieter Abbeel, Doina Precup, Igor Mordatch, Ofir Nachum
Date: 2022-11-23 00:00:00
Tasks: Decision Making, Sequential Decision Making

Using massive datasets to train large-scale models has emerged as a dominant approach for broad generalization in natural language and vision applications. In reinforcement learning, however, a key challenge is that available data of sequential decision making is often not annotated with actions - for example, videos of game-play are much more available than sequences of frames paired with their logged game controls. We propose to circumvent this challenge by combining large but sparsely-annotated datasets from a \emph{target} environment of interest with fully-annotated datasets from various other \emph{source} environments. Our method, Action Limited PreTraining (ALPT), leverages the generalization capabilities of inverse dynamics modelling (IDM) to label missing action data in the target environment. We show that utilizing even one additional environment dataset of labelled data during IDM pretraining gives rise to substantial improvements in generating action labels for unannotated sequences. We evaluate our method on benchmark game-playing environments and show that we can significantly improve game performance and generalization capability compared to other approaches, using annotated datasets equivalent to only $12$ minutes of gameplay. Highlighting the power of IDM, we show that these benefits remain even when target and source environments share no common actions.
Learning Compact Features via In-Training Representation Alignment
Authors: Xin Li, Xiangrui Li, Deng Pan, Yao Qiang, Dongxiao Zhu
Date: 2022-11-23 00:00:00
Tasks: Representation Learning

Deep neural networks (DNNs) for supervised learning can be viewed as a pipeline of the feature extractor (i.e., last hidden layer) and a linear classifier (i.e., output layer) that are trained jointly with stochastic gradient descent (SGD) on the loss function (e.g., cross-entropy). In each epoch, the true gradient of the loss function is estimated using a mini-batch sampled from the training set and model parameters are then updated with the mini-batch gradients. Although the latter provides an unbiased estimation of the former, they are subject to substantial variances derived from the size and number of sampled mini-batches, leading to noisy and jumpy updates. To stabilize such undesirable variance in estimating the true gradients, we propose In-Training Representation Alignment (ITRA) that explicitly aligns feature distributions of two different mini-batches with a matching loss in the SGD training process. We also provide a rigorous analysis of the desirable effects of the matching loss on feature representation learning: (1) extracting compact feature representation; (2) reducing over-adaption on mini-batches via an adaptive weighting mechanism; and (3) accommodating to multi-modalities. Finally, we conduct large-scale experiments on both image and text classifications to demonstrate its superior performance to the strong baselines.
Using Focal Loss to Fight Shallow Heuristics: An Empirical Analysis of Modulated Cross-Entropy in Natural Language Inference
Authors: Frano Rajič, Ivan Stresec, Axel Marmet, Tim Poštuvan
Date: 2022-11-23 00:00:00
Tasks: Natural Language Inference

There is no such thing as a perfect dataset. In some datasets, deep neural networks discover underlying heuristics that allow them to take shortcuts in the learning process, resulting in poor generalization capability. Instead of using standard cross-entropy, we explore whether a modulated version of cross-entropy called focal loss can constrain the model so as not to use heuristics and improve generalization performance. Our experiments in natural language inference show that focal loss has a regularizing impact on the learning process, increasing accuracy on out-of-distribution data, but slightly decreasing performance on in-distribution data. Despite the improved out-of-distribution performance, we demonstrate the shortcomings of focal loss and its inferiority in comparison to the performance of methods such as unbiased focal loss and self-debiasing ensembles.
Group SELFIES: A Robust Fragment-Based Molecular String Representation
Authors: Austin Cheng, Andy Cai, Santiago Miret, Gustavo Malkomes, Mariano Phielipp, Alán Aspuru-Guzik
Date: 2022-11-23 00:00:00

We introduce Group SELFIES, a molecular string representation that leverages group tokens to represent functional groups or entire substructures while maintaining chemical robustness guarantees. Molecular string representations, such as SMILES and SELFIES, serve as the basis for molecular generation and optimization in chemical language models, deep generative models, and evolutionary methods. While SMILES and SELFIES leverage atomic representations, Group SELFIES builds on top of the chemical robustness guarantees of SELFIES by enabling group tokens, thereby creating additional flexibility to the representation. Moreover, the group tokens in Group SELFIES can take advantage of inductive biases of molecular fragments that capture meaningful chemical motifs. The advantages of capturing chemical motifs and flexibility are demonstrated in our experiments, which show that Group SELFIES improves distribution learning of common molecular datasets. Further experiments also show that random sampling of Group SELFIES strings improves the quality of generated molecules compared to regular SELFIES strings. Our open-source implementation of Group SELFIES is available online, which we hope will aid future research in molecular generation and optimization.
CoMadOut -- A Robust Outlier Detection Algorithm based on CoMAD
Authors: Andreas Lohrer, Daniyal Kazempour, Maximilian Hünemörder, Peer Kröger
Date: 2022-11-23 00:00:00
Tasks: Anomaly Detection, Outlier Detection

Unsupervised learning methods are well established in the area of anomaly detection and achieve state of the art performances on outlier datasets. Outliers play a significant role, since they bear the potential to distort the predictions of a machine learning algorithm on a given dataset. Especially among PCA-based methods, outliers have an additional destructive potential regarding the result: they may not only distort the orientation and translation of the principal components, they also make it more complicated to detect outliers. To address this problem, we propose the robust outlier detection algorithm CoMadOut, which satisfies two required properties: (1) being robust towards outliers and (2) detecting them. Our CoMadOut outlier detection variants using comedian PCA define, dependent on its variant, an inlier region with a robust noise margin by measures of in-distribution (variant CMO) and optimized scores by measures of out-of-distribution (variants CMO*), e.g. kurtosis-weighting by CMO+k. These measures allow distribution based outlier scoring for each principal component, and thus, an appropriate alignment of the degree of outlierness between normal and abnormal instances. Experiments comparing CoMadOut with traditional, deep and other comparable robust outlier detection methods showed that the performance of the introduced CoMadOut approach is competitive to well established methods related to average precision (AP), area under the precision recall curve (AUPRC) and area under the receiver operating characteristic (AUROC) curve. In summary our approach can be seen as a robust alternative for outlier detection tasks.
A Moment-Matching Approach to Testable Learning and a New Characterization of Rademacher Complexity
Authors: Aravind Gollakota, Adam R. Klivans, Pravesh K. Kothari
Date: 2022-11-23 00:00:00
Tasks: Learning Theory

A remarkable recent paper by Rubinfeld and Vasilyan (2022) initiated the study of \emph{testable learning}, where the goal is to replace hard-to-verify distributional assumptions (such as Gaussianity) with efficiently testable ones and to require that the learner succeed whenever the unknown distribution passes the corresponding test. In this model, they gave an efficient algorithm for learning halfspaces under testable assumptions that are provably satisfied by Gaussians. In this paper we give a powerful new approach for developing algorithms for testable learning using tools from moment matching and metric distances in probability. We obtain efficient testable learners for any concept class that admits low-degree \emph{sandwiching polynomials}, capturing most important examples for which we have ordinary agnostic learners. We recover the results of Rubinfeld and Vasilyan as a corollary of our techniques while achieving improved, near-optimal sample complexity bounds for a broad range of concept classes and distributions. Surprisingly, we show that the information-theoretic sample complexity of testable learning is tightly characterized by the Rademacher complexity of the concept class, one of the most well-studied measures in statistical learning theory. In particular, uniform convergence is necessary and sufficient for testable learning. This leads to a fundamental separation from (ordinary) distribution-specific agnostic learning, where uniform convergence is sufficient but not necessary.
Multiple Imputation with Neural Network Gaussian Process for High-dimensional Incomplete Data
Authors: Zongyu Dai, Zhiqi Bu, Qi Long
Date: 2022-11-23 00:00:00
Tasks: Imputation, Matrix Completion, Missing Values

Missing data are ubiquitous in real world applications and, if not adequately handled, may lead to the loss of information and biased findings in downstream analysis. Particularly, high-dimensional incomplete data with a moderate sample size, such as analysis of multi-omics data, present daunting challenges. Imputation is arguably the most popular method for handling missing data, though existing imputation methods have a number of limitations. Single imputation methods such as matrix completion methods do not adequately account for imputation uncertainty and hence would yield improper statistical inference. In contrast, multiple imputation (MI) methods allow for proper inference but existing methods do not perform well in high-dimensional settings. Our work aims to address these significant methodological gaps, leveraging recent advances in neural network Gaussian process (NNGP) from a Bayesian viewpoint. We propose two NNGP-based MI methods, namely MI-NNGP, that can apply multiple imputations for missing values from a joint (posterior predictive) distribution. The MI-NNGP methods are shown to significantly outperform existing state-of-the-art methods on synthetic and real datasets, in terms of imputation error, statistical inference, robustness to missing rates, and computation costs, under three missing data mechanisms, MCAR, MAR, and MNAR.
Learning and Testing Latent-Tree Ising Models Efficiently
Authors: Davin Choo, Yuval Dagan, Constantinos Daskalakis, Anthimos Vardis Kandiros
Date: 2022-11-23 00:00:00

We provide time- and sample-efficient algorithms for learning and testing latent-tree Ising models, i.e. Ising models that may only be observed at their leaf nodes. On the learning side, we obtain efficient algorithms for learning a tree-structured Ising model whose leaf node distribution is close in Total Variation Distance, improving on the results of prior work. On the testing side, we provide an efficient algorithm with fewer samples for testing whether two latent-tree Ising models have leaf-node distributions that are close or far in Total Variation distance. We obtain our algorithms by showing novel localization results for the total variation distance between the leaf-node distributions of tree-structured Ising models, in terms of their marginals on pairs of leaves.
Shapley Curves: A Smoothing Perspective
Authors: Ratmir Miftachov, Georg Keilbar, Wolfgang Karl Härdle
Date: 2022-11-23 00:00:00

This paper fills the limited statistical understanding of Shapley values as a variable importance measure from a nonparametric (or smoothing) perspective. We introduce population-level \textit{Shapley curves} to measure the true variable importance, determined by the conditional expectation function and the distribution of covariates. Having defined the estimand, we derive minimax convergence rates and asymptotic normality under general conditions for the two leading estimation strategies. For finite sample inference, we propose a novel version of the wild bootstrap procedure tailored for capturing lower-order terms in the estimation of Shapley curves. Numerical studies confirm our theoretical findings, and an empirical application analyzes the determining factors of vehicle prices.
Actively Learning Costly Reward Functions for Reinforcement Learning
Authors: André Eberhard, Houssam Metni, Georg Fahland, Alexander Stroh, Pascal Friederich
Date: 2022-11-23 00:00:00
Tasks: Active Learning, Deep Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Transfer of recent advances in deep reinforcement learning to real-world applications is hindered by high data demands and thus low efficiency and scalability. Through independent improvements of components such as replay buffers or more stable learning algorithms, and through massively distributed systems, training time could be reduced from several days to several hours for standard benchmark tasks. However, while rewards in simulated environments are well-defined and easy to compute, reward evaluation becomes the bottleneck in many real-world environments, e.g., in molecular optimization tasks, where computationally demanding simulations or even experiments are required to evaluate states and to quantify rewards. Therefore, training might become prohibitively expensive without an extensive amount of computational resources and time. We propose to alleviate this problem by replacing costly ground-truth rewards with rewards modeled by neural networks, counteracting non-stationarity of state and reward distributions during training with an active learning component. We demonstrate that using our proposed ACRL method (Actively learning Costly rewards for Reinforcement Learning), it is possible to train agents in complex real-world environments orders of magnitudes faster. By enabling the application of reinforcement learning methods to new domains, we show that we can find interesting and non-trivial solutions to real-world optimization problems in chemistry, materials science and engineering.
ProstAttention-Net: A deep attention model for prostate cancer segmentation by aggressiveness in MRI scans
Authors: Audrey Duran, Gaspard Dussert, Olivier Rouvière, Tristan Jaouen, Pierre-Marc Jodoin, Carole Lartizien
Date: 2022-11-23 00:00:00
Tasks: Deep Attention, Sensitivity

Multiparametric magnetic resonance imaging (mp-MRI) has shown excellent results in the detection of prostate cancer (PCa). However, characterizing prostate lesions aggressiveness in mp-MRI sequences is impossible in clinical practice, and biopsy remains the reference to determine the Gleason score (GS). In this work, we propose a novel end-to-end multi-class network that jointly segments the prostate gland and cancer lesions with GS group grading. After encoding the information on a latent space, the network is separated in two branches: 1) the first branch performs prostate segmentation 2) the second branch uses this zonal prior as an attention gate for the detection and grading of prostate lesions. The model was trained and validated with a 5-fold cross-validation on an heterogeneous series of 219 MRI exams acquired on three different scanners prior prostatectomy. In the free-response receiver operating characteristics (FROC) analysis for clinically significant lesions (defined as GS > 6) detection, our model achieves 69.0% $\pm$14.5% sensitivity at 2.9 false positive per patient on the whole prostate and 70.8% $\pm$14.4% sensitivity at 1.5 false positive when considering the peripheral zone (PZ) only. Regarding the automatic GS group
On the Effect of Anticipation on Reading Times
Authors: Tiago Pimentel, Clara Meister, Ethan G. Wilcox, Roger Levy, Ryan Cotterell
Date: 2022-11-25 00:00:00

Over the past two decades, numerous studies have demonstrated how less predictable (i.e., higher surprisal) words take more time to read. In general, these studies have implicitly assumed the reading process is purely responsive: Readers observe a new word and allocate time to process it as required. We argue that prior results are also compatible with a reading process that is at least partially anticipatory: Readers could make predictions about a future word and allocate time to process it based on their expectation. In this work, we operationalize this anticipation as a word's contextual entropy. We assess the effect of anticipation on reading by comparing how well surprisal and contextual entropy predict reading times on four naturalistic reading datasets: two self-paced and two eye-tracking. Experimentally, across datasets and analyses, we find substantial evidence for effects of contextual entropy over surprisal on a word's reading time (RT): in fact, entropy is sometimes better than surprisal in predicting a word's RT. Spillover effects, however, are generally not captured by entropy, but only by surprisal. Further, we hypothesize four cognitive mechanisms through which contextual entropy could impact RTs -- three of which we are able to design experiments to analyze. Overall, our results support a view of reading that is not just responsive, but also anticipatory.
Multiverse: Multilingual Evidence for Fake News Detection
Authors: Daryna Dementieva, Mikhail Kuimov, Alexander Panchenko
Date: 2022-11-25 00:00:00
Tasks: Fake News Detection, News Classification

Misleading information spreads on the Internet at an incredible speed, which can lead to irreparable consequences in some cases. It is becoming essential to develop fake news detection technologies. While substantial work has been done in this direction, one of the limitations of the current approaches is that these models are focused only on one language and do not use multilingual information. In this work, we propose Multiverse -- a new feature based on multilingual evidence that can be used for fake news detection and improve existing approaches. The hypothesis of the usage of cross-lingual evidence as a feature for fake news detection is confirmed, firstly, by manual experiment based on a set of known true and fake news. After that, we compared our fake news classification system based on the proposed feature with several baselines on two multi-domain datasets of general-topic news and one fake COVID-19 news dataset showing that in additional combination with linguistic features it yields significant improvements.
GPT-3-driven pedagogical agents for training children's curious question-asking skills
Authors: Rania Abdelghani, Yen-Hsiang Wang, Xingdi Yuan, Tong Wang, Pauline Lucas, Hélène Sauzéon, Pierre-Yves Oudeyer
Date: 2022-11-25 00:00:00
Tasks: Language Modelling, Large Language Model

In order to train children's ability to ask curiosity-driven questions, previous research has explored designing specific exercises relying on providing semantic and linguistic cues to help formulate such questions. But despite showing pedagogical efficiency, this method is still limited as it relies on generating the said cues by hand, which can be a very costly process. In this context, we propose to leverage advances in the natural language processing field (NLP) and investigate the efficiency of using a large language model (LLM) for automating the production of the pedagogical content of a curious question-asking (QA) training. We study generating the said content using the "prompt-based" method that consists of explaining the task to the LLM in natural text. We evaluate the output using human experts annotations and comparisons with hand-generated content. Results suggested indeed the relevance and usefulness of this content. We also conduct a field study in primary school (75 children aged 9-10), where we evaluate children's QA performance when having this training. We compare 3 types of content : 1) hand-generated content that proposes "closed" cues leading to predefined questions; 2) GPT-3-generated content that proposes the same type of cues; 3) GPT-3-generated content that proposes "open" cues leading to several possible questions. We see a similar QA performance between the two "closed" trainings (showing the scalability of the approach using GPT-3), and a better one for participants with the "open" training. These results suggest the efficiency of using LLMs to support children in generating more curious questions, using a natural language prompting approach that affords usability by teachers and other users not specialists of AI techniques. Furthermore, results also show that open-ended content may be more suitable for training curious question-asking skills.