pwc-archive/papers-with-abstracts huggingface dataset:
Synthetic data enable experiments in atomistic machine learning
Authors: John L. A. Gardner, Zoé Faure Beaulieu, Volker L. Deringer
Date: 2022-11-29 00:00:00
Tasks: regression

Machine-learning models are increasingly used to predict properties of atoms in chemical systems. There have been major advances in developing descriptors and regression frameworks for this task, typically starting from (relatively) small sets of quantum-mechanical reference data. Larger datasets of this kind are becoming available, but remain expensive to generate. Here we demonstrate the use of a large dataset that we have "synthetically" labelled with per-atom energies from an existing ML potential model. The cheapness of this process, compared to the quantum-mechanical ground truth, allows us to generate millions of datapoints, in turn enabling rapid experimentation with atomistic ML models from the small- to the large-data regime. This approach allows us here to compare regression frameworks in depth, and to explore visualisation based on learned representations. We also show that learning synthetic data labels can be a useful pre-training task for subsequent fine-tuning on small datasets. In the future, we expect that our open-sourced dataset, and similar ones, will be useful in rapidly exploring deep-learning models in the limit of abundant chemical data.
Exploring the Long-Term Generalization of Counting Behavior in RNNs
Authors: Nadine El-Naggar, Pranava Madhyastha, Tillman Weyde
Date: 2022-11-29 00:00:00

In this study, we investigate the generalization of LSTM, ReLU and GRU models on counting tasks over long sequences. Previous theoretical work has established that RNNs with ReLU activation and LSTMs have the capacity for counting with suitable configuration, while GRUs have limitations that prevent correct counting over longer sequences. Despite this and some positive empirical results for LSTMs on Dyck-1 languages, our experimental results show that LSTMs fail to learn correct counting behavior for sequences that are significantly longer than in the training data. ReLUs show much larger variance in behavior and in most cases worse generalization. The long sequence generalization is empirically related to validation loss, but reliable long sequence generalization seems not practically achievable through backpropagation with current techniques. We demonstrate different failure modes for LSTMs, GRUs and ReLUs. In particular, we observe that the saturation of activation functions in LSTMs and the correct weight setting for ReLUs to generalize counting behavior are not achieved in standard training regimens. In summary, learning generalizable counting behavior is still an open problem and we discuss potential approaches for further research.
Multi-agent reinforcement learning for wall modeling in LES of flow over periodic hills
Authors: Di Zhou, Michael P. Whitmore, Kevin P. Griffin, H. Jane Bae
Date: 2022-11-29 00:00:00
Tasks: Multi-agent Reinforcement Learning

We develop a wall model for large-eddy simulation (LES) that takes into account various pressure-gradient effects using multi-agent reinforcement learning (MARL). The model is trained using low-Reynolds-number flow over periodic hills with agents distributed on the wall along the computational grid points. The model utilizes a wall eddy-viscosity formulation as the boundary condition, which is shown to provide better predictions of the mean velocity field, rather than the typical wall-shear stress formulation. Each agent receives states based on local instantaneous flow quantities at an off-wall location, computes a reward based on the estimated wall-shear stress, and provides an action to update the wall eddy viscosity at each time step. The trained wall model is validated in wall-modeled LES (WMLES) of flow over periodic hills at higher Reynolds numbers, and the results show the effectiveness of the model on flow with pressure gradients. The analysis of the trained model indicates that the model is capable of distinguishing between the various pressure gradient regimes present in the flow.
Design Space Exploration and Explanation via Conditional Variational Autoencoders in Meta-model-based Conceptual Design of Pedestrian Bridges
Authors: Vera M. Balmer, Sophia V. Kuhn, Rafael Bischof, Luis Salamanca, Walter Kaufmann, Fernando Perez-Cruz, Michael A. Kraus
Date: 2022-11-29 00:00:00

For conceptual design, engineers rely on conventional iterative (often manual) techniques. Emerging parametric models facilitate design space exploration based on quantifiable performance metrics, yet remain time-consuming and computationally expensive. Pure optimisation methods, however, ignore qualitative aspects (e.g. aesthetics or construction methods). This paper provides a performance-driven design exploration framework to augment the human designer through a Conditional Variational Autoencoder (CVAE), which serves as forward performance predictor for given design features as well as an inverse design feature predictor conditioned on a set of performance requests. The CVAE is trained on 18'000 synthetically generated instances of a pedestrian bridge in Switzerland. Sensitivity analysis is employed for explainability and informing designers about (i) relations of the model between features and/or performances and (ii) structural improvements under user-defined objectives. A case study proved our framework's potential to serve as a future co-pilot for conceptual design studies of pedestrian bridges and beyond.
Self-Supervised Mental Disorder Classifiers via Time Reversal
Authors: Zafar Iqbal, Usman Mahmood, Zening Fu, Sergey Plis
Date: 2022-11-29 00:00:00

Data scarcity is a notable problem, especially in the medical domain, due to patient data laws. Therefore, efficient Pre-Training techniques could help in combating this problem. In this paper, we demonstrate that a model trained on the time direction of functional neuro-imaging data could help in any downstream task, for example, classifying diseases from healthy controls in fMRI data. We train a Deep Neural Network on Independent components derived from fMRI data using the Independent component analysis (ICA) technique. It learns time direction in the ICA-based data. This pre-trained model is further trained to classify brain disorders in different datasets. Through various experiments, we have shown that learning time direction helps a model learn some causal relation in fMRI data that helps in faster convergence, and consequently, the model generalizes well in downstream classification tasks even with fewer data records.
Bayesian Semiparametric Model for Sequential Treatment Decisions with Informative Timing
Authors: Arman Oganisian, Kelly D. Getz, Todd A. Alonzo, Richard Aplenc, Jason A. Roy
Date: 2022-11-29 00:00:00

We develop a Bayesian semi-parametric model for the estimating the impact of dynamic treatment rules on survival among patients diagnosed with pediatric acute myeloid leukemia (AML). The data consist of a subset of patients enrolled in the phase III AAML1031 clinical trial in which patients move through a sequence of four treatment courses. At each course, they undergo treatment that may or may not include anthracyclines (ACT). While ACT is known to be effective at treating AML, it is also cardiotoxic and can lead to early death for some patients. Our task is to estimate the potential survival probability under hypothetical dynamic ACT treatment strategies, but there are several impediments. First, since ACT was not randomized in the trial, its effect on survival is confounded over time. Second, subjects initiate the next course depending on when they recover from the previous course, making timing potentially informative of subsequent treatment and survival. Third, patients may die or drop out before ever completing the full treatment sequence. We develop a generative Bayesian semi-parametric model based on Gamma Process priors to address these complexities. At each treatment course, the model captures subjects' transition to subsequent treatment or death in continuous time under a given rule. A g-computation procedure is used to compute a posterior over potential survival probability that is adjusted for time-varying confounding. Using this approach, we conduct posterior inference for the efficacy of hypothetical treatment rules that dynamically modify ACT based on evolving cardiac function.
Reusable Self-Attention-based Recommender System for Fashion
Authors: Marjan Celikik, Jacek Wasilewski, Sahar Mbarek, Pablo Celayes, Pierre Gagliardi, Duy Pham, Nour Karessli, Ana Peleteiro Ramallo
Date: 2022-11-29 00:00:00
Tasks: Recommendation Systems

A large number of empirical studies on applying self-attention models in the domain of recommender systems are based on offline evaluation and metrics computed on standardized datasets, without insights on how these models perform in real life scenarios. Moreover, many of them do not consider information such as item and customer metadata, although deep-learning recommenders live up to their full potential only when numerous features of heterogeneous types are included. Also, typically recommendation models are designed to serve well only a single use case, which increases modeling complexity and maintenance costs, and may lead to inconsistent customer experience. In this work, we present a reusable Attention-based Fashion Recommendation Algorithm (AFRA), that utilizes various interaction types with different fashion entities such as items (e.g., shirt), outfits and influencers, and their heterogeneous features. Moreover, we leverage temporal and contextual information to address both short and long-term customer preferences. We show its effectiveness on outfit recommendation use cases, in particular: 1) personalized ranked feed; 2) outfit recommendations by style; 3) similar item recommendation and 4) in-session recommendations inspired by most recent customer actions. We present both offline and online experimental results demonstrating substantial improvements in customer retention and engagement.
Outfit Generation and Recommendation -- An Experimental Study
Authors: Marjan Celikik, Matthias Kirmse, Timo Denk, Pierre Gagliardi, Sahar Mbarek, Duy Pham, Ana Peleteiro Ramallo
Date: 2022-11-29 00:00:00

Over the past years, fashion-related challenges have gained a lot of attention in the research community. Outfit generation and recommendation, i.e., the composition of a set of items of different types (e.g., tops, bottom, shoes, accessories) that go well together, are among the most challenging ones. That is because items have to be both compatible amongst each other and also personalized to match the taste of the customer. Recently there has been a plethora of work targeted at tackling these problems by adopting various techniques and algorithms from the machine learning literature. However, to date, there is no extensive comparison of the performance of the different algorithms for outfit generation and recommendation. In this paper, we close this gap by providing a broad evaluation and comparison of various algorithms, including both personalized and non-personalized approaches, using online, real-world user data from one of Europe's largest fashion stores. We present the adaptations we made to some of those models to make them suitable for personalized outfit generation. Moreover, we provide insights for models that have not yet been evaluated on this task, specifically, GPT, BERT and Seq-to-Seq LSTM.
BARTSmiles: Generative Masked Language Models for Molecular Representations
Authors: Gayane Chilingaryan, Hovhannes Tamoyan, Ani Tevosyan, Nelly Babayan, Lusine Khondkaryan, Karen Hambardzumyan, Zaven Navoyan, Hrant Khachatrian, Armen Aghajanyan
Date: 2022-11-29 00:00:00

We discover a robust self-supervised strategy tailored towards molecular representations for generative masked language models through a series of tailored, in-depth ablations. Using this pre-training strategy, we train BARTSmiles, a BART-like model with an order of magnitude more compute than previous self-supervised molecular representations. In-depth evaluations show that BARTSmiles consistently outperforms other self-supervised representations across classification, regression, and generation tasks setting a new state-of-the-art on 11 tasks. We then quantitatively show that when applied to the molecular domain, the BART objective learns representations that implicitly encode our downstream tasks of interest. For example, by selecting seven neurons from a frozen BARTSmiles, we can obtain a model having performance within two percentage points of the full fine-tuned model on task Clintox. Lastly, we show that standard attribution interpretability methods, when applied to BARTSmiles, highlight certain substructures that chemists use to explain specific properties of molecules. The code and the pretrained model are publicly available.
Outlier-Robust Sparse Mean Estimation for Heavy-Tailed Distributions
Authors: Ilias Diakonikolas, Daniel M. Kane, Jasper C. H. Lee, Ankit Pensia
Date: 2022-11-29 00:00:00

We study the fundamental task of outlier-robust mean estimation for heavy-tailed distributions in the presence of sparsity. Specifically, given a small number of corrupted samples from a high-dimensional heavy-tailed distribution whose mean $\mu$ is guaranteed to be sparse, the goal is to efficiently compute a hypothesis that accurately approximates $\mu$ with high probability. Prior work had obtained efficient algorithms for robust sparse mean estimation of light-tailed distributions. In this work, we give the first sample-efficient and polynomial-time robust sparse mean estimator for heavy-tailed distributions under mild moment assumptions. Our algorithm achieves the optimal asymptotic error using a number of samples scaling logarithmically with the ambient dimension. Importantly, the sample complexity of our method is optimal as a function of the failure probability $\tau$, having an additive $\log(1/\tau)$ dependence. Our algorithm leverages the stability-based approach from the algorithmic robust statistics literature, with crucial (and necessary) adaptations required in our setting. Our analysis may be of independent interest, involving the delicate design of a (non-spectral) decomposition for positive semi-definite matrices satisfying certain sparsity properties.
A3T: Accuracy Aware Adversarial Training
Authors: Enes Altinisik, Safa Messaoud, Husrev Taha Sencar, Sanjay Chawla
Date: 2022-11-29 00:00:00

Adversarial training has been empirically shown to be more prone to overfitting than standard training. The exact underlying reasons still need to be fully understood. In this paper, we identify one cause of overfitting related to current practices of generating adversarial samples from misclassified samples. To address this, we propose an alternative approach that leverages the misclassified samples to mitigate the overfitting problem. We show that our approach achieves better generalization while having comparable robustness to state-of-the-art adversarial training methods on a wide range of computer vision, natural language processing, and tabular tasks.
Learning and Understanding a Disentangled Feature Representation for Hidden Parameters in Reinforcement Learning
Authors: Christopher Reale, Rebecca Russell
Date: 2022-11-29 00:00:00
Tasks: Metric Learning, reinforcement-learning, Reinforcement Learning (RL)

Hidden parameters are latent variables in reinforcement learning (RL) environments that are constant over the course of a trajectory. Understanding what, if any, hidden parameters affect a particular environment can aid both the development and appropriate usage of RL systems. We present an unsupervised method to map RL trajectories into a feature space where distance represents the relative difference in system behavior due to hidden parameters. Our approach disentangles the effects of hidden parameters by leveraging a recurrent neural network (RNN) world model as used in model-based RL. First, we alter the standard world model training algorithm to isolate the hidden parameter information in the world model memory. Then, we use a metric learning approach to map the RNN memory into a space with a distance metric approximating a bisimulation metric with respect to the hidden parameters. The resulting disentangled feature space can be used to meaningfully relate trajectories to each other and analyze the hidden parameter. We demonstrate our approach on four hidden parameters across three RL environments. Finally we present two methods to help identify and understand the effects of hidden parameters on systems.
A Contextual Bandit Approach for Learning to Plan in Environments with Probabilistic Goal Configurations
Authors: Sohan Rudra, Saksham Goel, Anirban Santara, Claudio Gentile, Laurent Perron, Fei Xia, Vikas Sindhwani, Carolina Parada, Gaurav Aggarwal
Date: 2022-11-29 00:00:00
Tasks: Object

Object-goal navigation (Object-nav) entails searching, recognizing and navigating to a target object. Object-nav has been extensively studied by the Embodied-AI community, but most solutions are often restricted to considering static objects (e.g., television, fridge, etc.). We propose a modular framework for object-nav that is able to efficiently search indoor environments for not just static objects but also movable objects (e.g. fruits, glasses, phones, etc.) that frequently change their positions due to human intervention. Our contextual-bandit agent efficiently explores the environment by showing optimism in the face of uncertainty and learns a model of the likelihood of spotting different objects from each navigable location. The likelihoods are used as rewards in a weighted minimum latency solver to deduce a trajectory for the robot. We evaluate our algorithms in two simulated environments and a real-world setting, to demonstrate high sample efficiency and reliability.
Controllable speech synthesis by learning discrete phoneme-level prosodic representations
Authors: Nikolaos Ellinas, Myrsini Christidou, Alexandra Vioni, June Sig Sung, Aimilios Chalamandaris, Pirros Tsiakoulis, Paris Mastorocostas
Date: 2022-11-29 00:00:00
Tasks: Clustering, Speech Synthesis, text-to-speech, Text to Speech

In this paper, we present a novel method for phoneme-level prosody control of F0 and duration using intuitive discrete labels. We propose an unsupervised prosodic clustering process which is used to discretize phoneme-level F0 and duration features from a multispeaker speech dataset. These features are fed as an input sequence of prosodic labels to a prosody encoder module which augments an autoregressive attention-based text-to-speech model. We utilize various methods in order to improve prosodic control range and coverage, such as augmentation, F0 normalization, balanced clustering for duration and speaker-independent clustering. The final model enables fine-grained phoneme-level prosody control for all speakers contained in the training set, while maintaining the speaker identity. Instead of relying on reference utterances for inference, we introduce a prior prosody encoder which learns the style of each speaker and enables speech synthesis without the requirement of reference audio. We also fine-tune the multispeaker model to unseen speakers with limited amounts of data, as a realistic application scenario and show that the prosody control capabilities are maintained, verifying that the speaker-independent prosodic clustering is effective. Experimental results show that the model has high output speech quality and that the proposed method allows efficient prosody control within each speaker's range despite the variability that a multispeaker setting introduces.
A survey on multi-player bandits
Authors: Etienne Boursier, Vianney Perchet
Date: 2022-11-29 00:00:00
Tasks: Survey

Due mostly to its application to cognitive radio networks, multiplayer bandits gained a lot of interest in the last decade. A considerable progress has been made on its theoretical aspect. However, the current algorithms are far from applicable and many obstacles remain between these theoretical results and a possible implementation of multiplayer bandits algorithms in real cognitive radio networks. This survey contextualizes and organizes the rich multiplayer bandits literature. In light of the existing works, some clear directions for future research appear. We believe that a further study of these different directions might lead to theoretical algorithms adapted to real-world situations.
Learning to Optimize with Dynamic Mode Decomposition
Authors: Petr Šimánek, Daniel Vašata, Pavel Kordík
Date: 2022-11-29 00:00:00

Designing faster optimization algorithms is of ever-growing interest. In recent years, learning to learn methods that learn how to optimize demonstrated very encouraging results. Current approaches usually do not effectively include the dynamics of the optimization process during training. They either omit it entirely or only implicitly assume the dynamics of an isolated parameter. In this paper, we show how to utilize the dynamic mode decomposition method for extracting informative features about optimization dynamics. By employing those features, we show that our learned optimizer generalizes much better to unseen optimization problems in short. The improved generalization is illustrated on multiple tasks where training the optimizer on one neural network generalizes to different architectures and distinct datasets.
A Cross-Conformal Predictor for Multi-label Classification
Authors: Harris Papadopoulos
Date: 2022-11-29 00:00:00
Tasks: Classification, Conformal Prediction, Multi-Label Classification, MUlTI-LABEL-ClASSIFICATION, Multi-Label Learning

Unlike the typical classification setting where each instance is associated with a single class, in multi-label learning each instance is associated with multiple classes simultaneously. Therefore the learning task in this setting is to predict the subset of classes to which each instance belongs. This work examines the application of a recently developed framework called Conformal Prediction (CP) to the multi-label learning setting. CP complements the predictions of machine learning algorithms with reliable measures of confidence. As a result the proposed approach instead of just predicting the most likely subset of classes for a new unseen instance, also indicates the likelihood of each predicted subset being correct. This additional information is especially valuable in the multi-label setting where the overall uncertainty is extremely high.
Closing the gap between SVRG and TD-SVRG with Gradient Splitting
Authors: Arsenii Mustafin, Alex Olshevsky, Ioannis Ch. Paschalidis
Date: 2022-11-29 00:00:00

Temporal difference (TD) learning is a policy evaluation in reinforcement learning whose performance can be enhanced by variance reduction methods. Recently, multiple works have sought to fuse TD learning with Stochastic Variance Reduced Gradient (SVRG) method to achieve a geometric rate of convergence. However, the resulting convergence rate is significantly weaker than what is achieved by SVRG in the setting of convex optimization. In this work we utilize a recent interpretation of TD-learning as the splitting of the gradient of an appropriately chosen function, thus simplifying the algorithm and fusing TD with SVRG. Our main result is a geometric convergence bound with predetermined learning rate of $1/8$, which is identical to the convergence bound available for SVRG in the convex setting. Our theoretical findings are supported by a set of experiments.