pwc-archive/papers-with-abstracts huggingface dataset:
Comparative Learning: A Sample Complexity Theory for Two Hypothesis Classes
Authors: Lunjia Hu, Charlotte Peale
Date: 2022-11-16 00:00:00
Tasks: Learning Theory, PAC learning, Vocal Bursts Valence Prediction

In many learning theory problems, a central role is played by a hypothesis class: we might assume that the data is labeled according to a hypothesis in the class (usually referred to as the realizable setting), or we might evaluate the learned model by comparing it with the best hypothesis in the class (the agnostic setting). Taking a step beyond these classic setups that involve only a single hypothesis class, we introduce comparative learning as a combination of the realizable and agnostic settings in PAC learning: given two binary hypothesis classes $S$ and $B$, we assume that the data is labeled according to a hypothesis in the source class $S$ and require the learned model to achieve an accuracy comparable to the best hypothesis in the benchmark class $B$. Even when both $S$ and $B$ have infinite VC dimensions, comparative learning can still have a small sample complexity. We show that the sample complexity of comparative learning is characterized by the mutual VC dimension $\mathsf{VC}(S,B)$ which we define to be the maximum size of a subset shattered by both $S$ and $B$. We also show a similar result in the online setting, where we give a regret characterization in terms of the mutual Littlestone dimension $\mathsf{Ldim}(S,B)$. These results also hold for partial hypotheses. We additionally show that the insights necessary to characterize the sample complexity of comparative learning can be applied to characterize the sample complexity of realizable multiaccuracy and multicalibration using the mutual fat-shattering dimension, an analogue of the mutual VC dimension for real-valued hypotheses. This not only solves an open problem proposed by Hu, Peale, Reingold (2022), but also leads to independently interesting results extending classic ones about regression, boosting, and covering number to our two-hypothesis-class setting.
Global Optimization with Parametric Function Approximation
Authors: Chong Liu, Yu-Xiang Wang
Date: 2022-11-16 00:00:00
Tasks: Bayesian Optimization, Gaussian Processes, global-optimization

We consider the problem of global optimization with noisy zeroth order oracles - a well-motivated problem useful for various applications ranging from hyper-parameter tuning for deep learning to new material design. Existing work relies on Gaussian processes or other non-parametric family, which suffers from the curse of dimensionality. In this paper, we propose a new algorithm GO-UCB that leverages a parametric family of functions (e.g., neural networks) instead. Under a realizable assumption and a few other mild geometric conditions, we show that GO-UCB achieves a cumulative regret of \~O$(\sqrt{T})$ where $T$ is the time horizon. At the core of GO-UCB is a carefully designed uncertainty set over parameters based on gradients that allows optimistic exploration. Synthetic and real-world experiments illustrate GO-UCB works better than popular Bayesian optimization approaches, even if the model is misspecified.
Experimental Analysis of Machine Learning Techniques for Finding Search Radius in Locality Sensitive Hashing
Authors: Omid Jafari, Parth Nagarkar
Date: 2022-11-16 00:00:00

Finding similar data in high-dimensional spaces is one of the important tasks in multimedia applications. Approaches introduced to find exact searching techniques often use tree-based index structures which are known to suffer from the curse of the dimensionality problem that limits their performance. Approximate searching techniques prefer performance over accuracy and they return good enough results while achieving a better performance. Locality Sensitive Hashing (LSH) is one of the most popular approximate nearest neighbor search techniques for high-dimensional spaces. One of the most time-consuming processes in LSH is to find the neighboring points in the projected spaces. An improved LSH-based index structure, called radius-optimized Locality Sensitive Hashing (roLSH) has been proposed to utilize Machine Learning and efficiently find these neighboring points; thus, further improve the overall performance of LSH. In this paper, we extend roLSH by experimentally studying the effect of different types of famous Machine Learning techniques on overall performance. We compare ten regression techniques on four real-world datasets and show that Neural Network-based techniques are the best fit to be used in roLSH as their accuracy and performance trade-off are the best compared to the other techniques.
Molecular Fingerprints for Robust and Efficient ML-Driven Molecular Generation
Authors: Ruslan N. Tazhigulov, Joshua Schiller, Jacob Oppenheim, Max Winston
Date: 2022-11-16 00:00:00
Tasks: Computational Efficiency

We propose a novel molecular fingerprint-based variational autoencoder applied for molecular generation on real-world drug molecules. We define more suitable and pharma-relevant baseline metrics and tests, focusing on the generation of diverse, drug-like, novel small molecules and scaffolds. When we apply these molecular generation metrics to our novel model, we observe a substantial improvement in chemical synthetic accessibility ($\Delta\bar{{SAS}}$ = -0.83) and in computational efficiency up to 5.9x in comparison to an existing state-of-the-art SMILES-based architecture.
Mitigating Frequency Bias in Next-Basket Recommendation via Deconfounders
Authors: Xiaohan Li, Zheng Liu, Luyi Ma, Kaushiki Nag, Stephen Guo, Philip Yu, Kannan Achan
Date: 2022-11-16 00:00:00
Tasks: Causal Inference, Fairness, Next-basket recommendation, Recommendation Systems

Recent studies on Next-basket Recommendation (NBR) have achieved much progress by leveraging Personalized Item Frequency (PIF) as one of the main features, which measures the frequency of the user's interactions with the item. However, taking the PIF as an explicit feature incurs bias towards frequent items. Items that a user purchases frequently are assigned higher weights in the PIF-based recommender system and appear more frequently in the personalized recommendation list. As a result, the system will lose the fairness and balance between items that the user frequently purchases and items that the user never purchases. We refer to this systematic bias on personalized recommendation lists as frequency bias, which narrows users' browsing scope and reduces the system utility. We adopt causal inference theory to address this issue. Considering the influence of historical purchases on users' future interests, the user and item representations can be viewed as unobserved confounders in the causal diagram. In this paper, we propose a deconfounder model named FENDER (Frequency-aware Deconfounder for Next-basket Recommendation) to mitigate the frequency bias. With the deconfounder theory and the causal diagram we propose, FENDER decomposes PIF with a neural tensor layer to obtain substitute confounders for users and items. Then, FENDER performs unbiased recommendations considering the effect of these substitute confounders. Experimental results demonstrate that FENDER has derived diverse and fair results compared to ten baseline models on three datasets while achieving competitive performance. Further experiments illustrate how FENDER balances users' historical purchases and potential interests.
Squeeze flow of micro-droplets: convolutional neural network with trainable and tunable refinement
Authors: Aryan Mehboudi, Shrawan Singhal, S. V. Sreenivasan
Date: 2022-11-16 00:00:00
Tasks: Data Compression, Image-to-Image Translation, Translation

We propose a platform based on neural networks to solve the image-to-image translation problem in the context of squeeze flow of micro-droplets. In the first part of this paper, we present the governing partial differential equations to lay out the underlying physics of the problem. We also discuss our developed Python package, sqflow, which can potentially serve as free, flexible, and scalable standardized benchmarks in the fields of machine learning and computer vision. In the second part of this paper, we introduce a residual convolutional neural network to solve the corresponding inverse problem: to translate a high-resolution (HR) imprint image with a specific liquid film thickness to a low-resolution (LR) droplet pattern image capable of producing the given imprint image for an appropriate spread time of droplets. We propose a neural network architecture that learns to systematically tune the refinement level of its residual convolutional blocks by using the function approximators that are trained to map a given input parameter (film thickness) to an appropriate refinement level indicator. We use multiple stacks of convolutional layers the output of which is translated according to the refinement level indicators provided by the directly-connected function approximators. Together with a non-linear activation function, such a translation mechanism enables the HR imprint image to be refined sequentially in multiple steps until the target LR droplet pattern image is revealed. The proposed platform can be potentially applied to data compression and data encryption. The developed package and datasets are publicly available on GitHub at https://github.com/sqflow/sqflow.
Multi-Timescale Modeling of Human Behavior
Authors: Chinmai Basavaraj, Adarsh Pyarelal, Evan Carter
Date: 2022-11-16 00:00:00
Tasks: AI Agent, Minecraft, valid

In recent years, the role of artificially intelligent (AI) agents has evolved from being basic tools to socially intelligent agents working alongside humans towards common goals. In such scenarios, the ability to predict future behavior by observing past actions of their human teammates is highly desirable in an AI agent. Goal-oriented human behavior is complex, hierarchical, and unfolds across multiple timescales. Despite this observation, relatively little attention has been paid towards using multi-timescale features to model such behavior. In this paper, we propose an LSTM network architecture that processes behavioral information at multiple timescales to predict future behavior. We demonstrate that our approach for modeling behavior in multiple timescales substantially improves prediction of future behavior compared to methods that do not model behavior at multiple timescales. We evaluate our architecture on data collected in an urban search and rescue scenario simulated in a virtual Minecraft-based testbed, and compare its performance to that of a number of valid baselines as well as other methods that do not process inputs at multiple timescales.
Data-pooling Reinforcement Learning for Personalized Healthcare Intervention
Authors: Xinyun Chen, Pengyi Shi, Shanwen Pu
Date: 2022-11-16 00:00:00
Tasks: Decision Making, Management, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Motivated by the emerging needs of personalized preventative intervention in many healthcare applications, we consider a multi-stage, dynamic decision-making problem in the online setting with unknown model parameters. To deal with the pervasive issue of small sample size in personalized planning, we develop a novel data-pooling reinforcement learning (RL) algorithm based on a general perturbed value iteration framework. Our algorithm adaptively pools historical data, with three main innovations: (i) the weight of pooling ties directly to the performance of decision (measured by regret) as opposed to estimation accuracy in conventional methods; (ii) no parametric assumptions are needed between historical and current data; and (iii) requiring data-sharing only via aggregate statistics, as opposed to patient-level data. Our data-pooling algorithm framework applies to a variety of popular RL algorithms, and we establish a theoretical performance guarantee showing that our pooling version achieves a regret bound strictly smaller than that of the no-pooling counterpart. We substantiate the theoretical development with empirically better performance of our algorithm via a case study in the context of post-discharge intervention to prevent unplanned readmissions, generating practical insights for healthcare management. In particular, our algorithm alleviates privacy concerns about sharing health data, which (i) opens the door for individual organizations to levering public datasets or published studies to better manage their own patients; and (ii) provides the basis for public policy makers to encourage organizations to share aggregate data to improve population health outcomes for the broader community.
Dynamical Linear Bandits
Authors: Marco Mussi, Alberto Maria Metelli, Marcello Restelli
Date: 2022-11-16 00:00:00
Tasks: Decision Making, Sequential Decision Making

In many real-world sequential decision-making problems, an action does not immediately reflect on the feedback and spreads its effects over a long time frame. For instance, in online advertising, investing in a platform produces an instantaneous increase of awareness, but the actual reward, i.e., a conversion, might occur far in the future. Furthermore, whether a conversion takes place depends on: how fast the awareness grows, its vanishing effects, and the synergy or interference with other advertising platforms. Previous work has investigated the Multi-Armed Bandit framework with the possibility of delayed and aggregated feedback, without a particular structure on how an action propagates in the future, disregarding possible dynamical effects. In this paper, we introduce a novel setting, the Dynamical Linear Bandits (DLB), an extension of the linear bandits characterized by a hidden state. When an action is performed, the learner observes a noisy reward whose mean is a linear function of the hidden state and of the action. Then, the hidden state evolves according to linear dynamics, affected by the performed action too. We start by introducing the setting, discussing the notion of optimal policy, and deriving an expected regret lower bound. Then, we provide an optimistic regret minimization algorithm, Dynamical Linear Upper Confidence Bound (DynLin-UCB), that suffers an expected regret of order $\widetilde{\mathcal{O}} \Big( \frac{d \sqrt{T}}{(1-\overline{\rho})^{3/2}} \Big)$, where $\overline{\rho}$ is a measure of the stability of the system, and $d$ is the dimension of the action vector. Finally, we conduct a numerical validation on a synthetic environment and on real-world data to show the effectiveness of DynLin-UCB in comparison with several baselines.
Asynchronous Gradient Play in Zero-Sum Multi-agent Games
Authors: Ruicheng Ao, Shicong Cen, Yuejie Chi
Date: 2022-11-16 00:00:00

Finding equilibria via gradient play in competitive multi-agent games has been attracting a growing amount of attention in recent years, with emphasis on designing efficient strategies where the agents operate in a decentralized and symmetric manner with guaranteed convergence. While significant efforts have been made in understanding zero-sum two-player matrix games, the performance in zero-sum multi-agent games remains inadequately explored, especially in the presence of delayed feedbacks, leaving the scalability and resiliency of gradient play open to questions. In this paper, we make progress by studying asynchronous gradient plays in zero-sum polymatrix games under delayed feedbacks. We first establish that the last iterate of entropy-regularized optimistic multiplicative weight updates (OMWU) method converges linearly to the quantal response equilibrium (QRE), the solution concept under bounded rationality, in the absence of delays. While the linear convergence continues to hold even when the feedbacks are randomly delayed under mild statistical assumptions, it converges at a noticeably slower rate due to a smaller tolerable range of learning rates. Moving beyond, we demonstrate entropy-regularized OMWU -- by adopting two-timescale learning rates in a delay-aware manner -- enjoys faster last-iterate convergence under fixed delays, and continues to converge provably even when the delays are arbitrarily bounded in an average-iterate manner. Our methods also lead to finite-time guarantees to approximate the Nash equilibrium (NE) by moderating the amount of regularization. To the best of our knowledge, this work is the first that aims to understand asynchronous gradient play in zero-sum polymatrix games under a wide range of delay assumptions, highlighting the role of learning rates separation.
New Frontiers in Graph Autoencoders: Joint Community Detection and Link Prediction
Authors: Guillaume Salha-Galvan, Johannes F. Lutzeyer, George Dasoulas, Romain Hennequin, Michalis Vazirgiannis
Date: 2022-11-16 00:00:00
Tasks: Community Detection, Link Prediction

Graph autoencoders (GAE) and variational graph autoencoders (VGAE) emerged as powerful methods for link prediction (LP). Their performances are less impressive on community detection (CD), where they are often outperformed by simpler alternatives such as the Louvain method. It is still unclear to what extent one can improve CD with GAE and VGAE, especially in the absence of node features. It is moreover uncertain whether one could do so while simultaneously preserving good performances on LP in a multi-task setting. In this workshop paper, summarizing results from our journal publication (Salha-Galvan et al. 2022), we show that jointly addressing these two tasks with high accuracy is possible. For this purpose, we introduce a community-preserving message passing scheme, doping our GAE and VGAE encoders by considering both the initial graph and Louvain-based prior communities when computing embedding spaces. Inspired by modularity-based clustering, we further propose novel training and optimization strategies specifically designed for joint LP and CD. We demonstrate the empirical effectiveness of our approach, referred to as Modularity-Aware GAE and VGAE, on various real-world graphs.
Energy Reconstruction in Analysis of Cherenkov Telescopes Images in TAIGA Experiment Using Deep Learning Methods
Authors: E. O. Gres, A. P. Kryukov
Date: 2022-11-16 00:00:00

Imaging Atmospheric Cherenkov Telescopes (IACT) of TAIGA astrophysical complex allow to observe high energy gamma radiation helping to study many astrophysical objects and processes. TAIGA-IACT enables us to select gamma quanta from the total cosmic radiation flux and recover their primary parameters, such as energy and direction of arrival. The traditional method of processing the resulting images is an image parameterization - so-called the Hillas parameters method. At the present time Machine Learning methods, in particular Deep Learning methods have become actively used for IACT image processing. This paper presents the analysis of simulated Monte Carlo images by several Deep Learning methods for a single telescope (mono-mode) and multiple IACT telescopes (stereo-mode). The estimation of the quality of energy reconstruction was carried out and their energy spectra were analyzed using several types of neural networks. Using the developed methods the obtained results were also compared with the results obtained by traditional methods based on the Hillas parameters.
Vector-Valued Least-Squares Regression under Output Regularity Assumptions
Authors: Luc Brogat-Motte, Alessandro Rudi, Céline Brouard, Juho Rousu, Florence d'Alché-Buc
Date: 2022-11-16 00:00:00
Tasks: Image Reconstruction, Multi-Label Classification, MUlTI-LABEL-ClASSIFICATION, regression, Structured Prediction

We propose and analyse a reduced-rank method for solving least-squares regression problems with infinite dimensional output. We derive learning bounds for our method, and study under which setting statistical performance is improved in comparison to full-rank method. Our analysis extends the interest of reduced-rank regression beyond the standard low-rank setting to more general output regularity assumptions. We illustrate our theoretical insights on synthetic least-squares problems. Then, we propose a surrogate structured prediction method derived from this reduced-rank method. We assess its benefits on three different problems: image reconstruction, multi-label classification, and metabolite identification.
Augmented Physics-Informed Neural Networks (APINNs): A gating network-based soft domain decomposition methodology
Authors: Zheyuan Hu, Ameya D. Jagtap, George Em Karniadakis, Kenji Kawaguchi
Date: 2022-11-16 00:00:00

In this paper, we propose the augmented physics-informed neural network (APINN), which adopts soft and trainable domain decomposition and flexible parameter sharing to further improve the extended PINN (XPINN) as well as the vanilla PINN methods. In particular, a trainable gate network is employed to mimic the hard decomposition of XPINN, which can be flexibly fine-tuned for discovering a potentially better partition. It weight-averages several sub-nets as the output of APINN. APINN does not require complex interface conditions, and its sub-nets can take advantage of all training samples rather than just part of the training data in their subdomains. Lastly, each sub-net shares part of the common parameters to capture the similar components in each decomposed function. Furthermore, following the PINN generalization theory in Hu et al. [2021], we show that APINN can improve generalization by proper gate network initialization and general domain & function decomposition. Extensive experiments on different types of PDEs demonstrate how APINN improves the PINN and XPINN methods. Specifically, we present examples where XPINN performs similarly to or worse than PINN, so that APINN can significantly improve both. We also show cases where XPINN is already better than PINN, so APINN can still slightly improve XPINN. Furthermore, we visualize the optimized gating networks and their optimization trajectories, and connect them with their performance, which helps discover the possibly optimal decomposition. Interestingly, if initialized by different decomposition, the performances of corresponding APINNs can differ drastically. This, in turn, shows the potential to design an optimal domain decomposition for the differential equation problem under consideration.
Benchmarking Graph Neural Networks for FMRI analysis
Authors: Ahmed ElGazzar, Rajat Thomas, Guido van Wingen
Date: 2022-11-16 00:00:00
Tasks: Benchmarking

Graph Neural Networks (GNNs) have emerged as a powerful tool to learn from graph-structured data. A paramount example of such data is the brain, which operates as a network, from the micro-scale of neurons, to the macro-scale of regions. This organization deemed GNNs a natural tool of choice to model brain activity, and have consequently attracted a lot of attention in the neuroimaging community. Yet, the advantage of adopting these models over conventional methods has not yet been assessed in a systematic way to gauge if GNNs are capable of leveraging the underlying structure of the data to improve learning. In this work, we study and evaluate the performance of five popular GNN architectures in diagnosing major depression disorder and autism spectrum disorder in two multi-site clinical datasets, and sex classification on the UKBioBank, from functional brain scans under a general uniform framework. Our results show that GNNs fail to outperform kernel-based and structure-agnostic deep learning models, in which 1D CNNs outperform the other methods in all scenarios. We highlight that creating optimal graph structures for functional brain data is a major bottleneck hindering the performance of GNNs, where existing works use arbitrary measures to define the edges resulting in noisy graphs. We therefore propose to integrate graph diffusion into existing architectures and show that it can alleviate this problem and improve their performance. Our results call for increased moderation and rigorous validation when evaluating graph methods and advocate for more data-centeric approaches in developing GNNs for functional neuroimaging applications.