pwc-archive/papers-with-abstracts huggingface dataset:
Does Momentum Help? A Sample Complexity Analysis
Authors: Swetha Ganesh, Rohan Deb, Gugan Thoppe, Amarjit Budhiraja
Date: 2021-10-29 00:00:00
Tasks: Stochastic Optimization

Stochastic Heavy Ball (SHB) and Nesterov's Accelerated Stochastic Gradient (ASG) are popular momentum methods in stochastic optimization. While benefits of such acceleration ideas in deterministic settings are well understood, their advantages in stochastic optimization is still unclear. In fact, in some specific instances, it is known that momentum does not help in the sample complexity sense. Our work shows that a similar outcome actually holds for the whole of quadratic optimization. Specifically, we obtain a lower bound on the sample complexity of SHB and ASG for this family and show that the same bound can be achieved by the vanilla SGD. We note that there exist results claiming the superiority of momentum based methods in quadratic optimization, but these are based on one-sided or flawed analyses.
Improving Fairness via Federated Learning
Authors: Yuchen Zeng, Hongxu Chen, Kangwook Lee
Date: 2021-10-29 00:00:00
Tasks: Fairness, Federated Learning

Recently, lots of algorithms have been proposed for learning a fair classifier from decentralized data. However, many theoretical and algorithmic questions remain open. First, is federated learning necessary, i.e., can we simply train locally fair classifiers and aggregate them? In this work, we first propose a new theoretical framework, with which we demonstrate that federated learning can strictly boost model fairness compared with such non-federated algorithms. We then theoretically and empirically show that the performance tradeoff of FedAvg-based fair learning algorithms is strictly worse than that of a fair classifier trained on centralized data. To bridge this gap, we propose FedFB, a private fair learning algorithm on decentralized data. The key idea is to modify the FedAvg protocol so that it can effectively mimic the centralized fair learning. Our experimental results show that FedFB significantly outperforms existing approaches, sometimes matching the performance of the centrally trained model.
Automatic Hand Sign Recognition: Identify Unusuality through Latent Cognizance
Authors: Pisit Nakjai, Tatpong Katanyukul
Date: 2021-10-29 00:00:00
Tasks: valid

Sign language is a main communication channel among hearing disability community. Automatic sign language transcription could facilitate better communication and understanding between hearing disability community and hearing majority. As a recent work in automatic sign language transcription has discussed, effectively handling or identifying a non-sign posture is one of the key issues. A non-sign posture is a posture unintended for sign reading and does not belong to any valid sign. A non-sign posture may arise during sign transition or simply from an unaware posture. Confidence ratio has been proposed to mitigate the issue. Confidence ratio is simple to compute and readily available without extra training. However, confidence ratio is reported to only partially address the problem. In addition, confidence ratio formulation is susceptible to computational instability. This article proposes alternative formulations to confidence ratio, investigates an issue of non-sign identification for Thai Finger Spelling recognition, explores potential solutions and has found a promising direction. Not only does this finding address the issue of non-sign identification, it also provide some insight behind a well-learned inference machine, revealing hidden meaning and new interpretation of the underlying mechanism. Our proposed methods are evaluated and shown to be effective for non-sign detection.
Topological Relational Learning on Graphs
Authors: Yuzhou Chen, Baris Coskunuzer, Yulia R. Gel
Date: 2021-10-29 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Graph Classification, Node Classification, Relational Reasoning, Representation Learning

Graph neural networks (GNNs) have emerged as a powerful tool for graph classification and representation learning. However, GNNs tend to suffer from over-smoothing problems and are vulnerable to graph perturbations. To address these challenges, we propose a novel topological neural framework of topological relational inference (TRI) which allows for integrating higher-order graph information to GNNs and for systematically learning a local graph structure. The key idea is to rewire the original graph by using the persistent homology of the small neighborhoods of nodes and then to incorporate the extracted topological summaries as the side information into the local algorithm. As a result, the new framework enables us to harness both the conventional information on the graph structure and information on the graph higher order topological properties. We derive theoretical stability guarantees for the new local topological representation and discuss their implications on the graph algebraic connectivity. The experimental results on node classification tasks demonstrate that the new TRI-GNN outperforms all 14 state-of-the-art baselines on 6 out 7 graphs and exhibit higher robustness to perturbations, yielding up to 10\% better performance under noisy scenarios.
Deconvolutional Networks on Graph Data
Authors: Jia Li, Jiajin Li, Yang Liu, Jianwei Yu, Yueting Li, Hong Cheng
Date: 2021-10-29 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Graph Learning, Imputation

In this paper, we consider an inverse problem in graph learning domain -- ``given the graph representations smoothed by Graph Convolutional Network (GCN), how can we reconstruct the input graph signal?" We propose Graph Deconvolutional Network (GDN) and motivate the design of GDN via a combination of inverse filters in spectral domain and de-noising layers in wavelet domain, as the inverse operation results in a high frequency amplifier and may amplify the noise. We demonstrate the effectiveness of the proposed method on several tasks including graph feature imputation and graph structure generation.
ADDS: Adaptive Differentiable Sampling for Robust Multi-Party Learning
Authors: Maoguo Gong, Yuan Gao, Yue Wu, A. K. Qin
Date: 2021-10-29 00:00:00

Distributed multi-party learning provides an effective approach for training a joint model with scattered data under legal and practical constraints. However, due to the quagmire of a skewed distribution of data labels across participants and the computation bottleneck of local devices, how to build smaller customized models for clients in various scenarios while providing updates appliable to the central model remains a challenge. In this paper, we propose a novel adaptive differentiable sampling framework (ADDS) for robust and communication-efficient multi-party learning. Inspired by the idea of dropout in neural networks, we introduce a network sampling strategy in the multi-party setting, which distributes different subnets of the central model to clients for updating, and the differentiable sampling rates allow each client to extract optimal local architecture from the supernet according to its private data distribution. The approach requires minimal modifications to the existing multi-party learning structure, and it is capable of integrating local updates of all subnets into the supernet, improving the robustness of the central model. The proposed framework significantly reduces local computation and communication costs while speeding up the central model convergence, as we demonstrated through experiments on real-world datasets.
On Label Shift in Domain Adaptation via Wasserstein Distance
Authors: Trung Le, Dat Do, Tuan Nguyen, Huy Nguyen, Hung Bui, Nhat Ho, Dinh Phung
Date: 2021-10-29 00:00:00
Tasks: Domain Adaptation

We study the label shift problem between the source and target domains in general domain adaptation (DA) settings. We consider transformations transporting the target to source domains, which enable us to align the source and target examples. Through those transformations, we define the label shift between two domains via optimal transport and develop theory to investigate the properties of DA under various DA settings (e.g., closed-set, partial-set, open-set, and universal settings). Inspired from the developed theory, we propose Label and Data Shift Reduction via Optimal Transport (LDROT) which can mitigate the data and label shifts simultaneously. Finally, we conduct comprehensive experiments to verify our theoretical findings and compare LDROT with state-of-the-art baselines.
A Pre-processing Method for Fairness in Ranking
Authors: Ryosuke Sonoda
Date: 2021-10-29 00:00:00
Tasks: Decision Making, Fairness

Fair ranking problems arise in many decision-making processes that often necessitate a trade-off between accuracy and fairness. Many existing studies have proposed correction methods such as adding fairness constraints to a ranking model's loss. However, the challenge of correcting the data bias for fair ranking remains, and the trade-off of the ranking models leaves room for improvement. In this paper, we propose a fair ranking framework that evaluates the order of training data in a pairwise manner as well as various fairness measurements in ranking. This study is the first proposal of a pre-processing method that solves fair ranking problems using the pairwise ordering method with our best knowledge. The fair pairwise ordering method is prominent in training the fair ranking models because it ensures that the resulting ranking likely becomes parity across groups. As far as the fairness measurements in ranking are represented as a linear constraint of the ranking models, we proved that the minimization of loss function subject to the constraints is reduced to the closed solution of the minimization problem augmented by weights to training data. This closed solution inspires us to present a practical and stable algorithm that iterates the optimization of weights and model parameters. The empirical results over real-world datasets demonstrated that our method outperforms the existing methods in the trade-off between accuracy and fairness over real-world datasets and various fairness measurements.
Doubly Robust Interval Estimation for Optimal Policy Evaluation in Online Learning
Authors: Ye Shen, Hengrui Cai, Rui Song
Date: 2021-10-29 00:00:00
Tasks: valid

Evaluating the performance of an ongoing policy plays a vital role in many areas such as medicine and economics, to provide crucial instructions on the early-stop of the online experiment and timely feedback from the environment. Policy evaluation in online learning thus attracts increasing attention by inferring the mean outcome of the optimal policy (i.e., the value) in real-time. Yet, such a problem is particularly challenging due to the dependent data generated in the online environment, the unknown optimal policy, and the complex exploration and exploitation trade-off in the adaptive experiment. In this paper, we aim to overcome these difficulties in policy evaluation for online learning. We explicitly derive the probability of exploration that quantifies the probability of exploring non-optimal actions under commonly used bandit algorithms. We use this probability to conduct valid inference on the online conditional mean estimator under each action and develop the doubly robust interval estimation (DREAM) method to infer the value under the estimated optimal policy in online learning. The proposed value estimator provides double protection for consistency and is asymptotically normal with a Wald-type confidence interval provided. Extensive simulation studies and real data applications are conducted to demonstrate the empirical validity of the proposed DREAM method.
DOCKSTRING: easy molecular docking yields better benchmarks for ligand design
Authors: Miguel García-Ortegón, Gregor N. C. Simm, Austin J. Tripp, José Miguel Hernández-Lobato, Andreas Bender, Sergio Bacallado
Date: 2021-10-29 00:00:00
Tasks: Drug Design, Drug Discovery, Molecular Docking, Multiobjective Optimization, Transfer Learning

The field of machine learning for drug discovery is witnessing an explosion of novel methods. These methods are often benchmarked on simple physicochemical properties such as solubility or general druglikeness, which can be readily computed. However, these properties are poor representatives of objective functions in drug design, mainly because they do not depend on the candidate's interaction with the target. By contrast, molecular docking is a widely successful method in drug discovery to estimate binding affinities. However, docking simulations require a significant amount of domain knowledge to set up correctly which hampers adoption. To this end, we present DOCKSTRING, a bundle for meaningful and robust comparison of ML models consisting of three components: (1) an open-source Python package for straightforward computation of docking scores; (2) an extensive dataset of docking scores and poses of more than 260K ligands for 58 medically-relevant targets; and (3) a set of pharmaceutically-relevant benchmark tasks including regression, virtual screening, and de novo design. The Python package implements a robust ligand and target preparation protocol that allows non-experts to obtain meaningful docking scores. Our dataset is the first to include docking poses, as well as the first of its size that is a full matrix, thus facilitating experiments in multiobjective optimization and transfer learning. Overall, our results indicate that docking scores are a more appropriate evaluation objective than simple physicochemical properties, yielding more realistic benchmark tasks and molecular candidates.
Location-routing Optimisation for Urban Logistics Using Mobile Parcel Locker Based on Hybrid Q-Learning Algorithm
Authors: Yubin Liu, Qiming Ye, Yuxiang Feng, Jose Escribano-Macias, Panagiotis Angeloudis
Date: 2021-10-29 00:00:00
Tasks: Q-Learning

Mobile parcel lockers (MPLs) have been recently introduced by urban logistics operators as a means to reduce traffic congestion and operational cost. Their capability to relocate their position during the day has the potential to improve customer accessibility and convenience (if deployed and planned accordingly), allowing customers to collect parcels at their preferred time among one of the multiple locations. This paper proposes an integer programming model to solve the Location Routing Problem for MPLs to determine the optimal configuration and locker routes. In solving this model, a Hybrid Q-Learning algorithm-based Method (HQM) integrated with global and local search mechanisms is developed, the performance of which is examined for different problem sizes and benchmarked with genetic algorithms. Furthermore, we introduced two route adjustment strategies to resolve stochastic events that may cause delays. The results show that HQM achieves 443.41% improvement on average in solution improvement, compared with the 94.91% improvement of heuristic counterparts, suggesting HQM enables a more efficient search for better solutions. Finally, we identify critical factors that contribute to service delays and investigate their effects.
Brick-by-Brick: Combinatorial Construction with Deep Reinforcement Learning
Authors: Hyunsoo Chung, Jungtaek Kim, Boris Knyazev, Jinhwi Lee, Graham W. Taylor, Jaesik Park, Minsu Cho
Date: 2021-10-29 00:00:00
Proceeding: NeurIPS 2021 12
Tasks: Deep Reinforcement Learning, Object, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Discovering a solution in a combinatorial space is prevalent in many real-world problems but it is also challenging due to diverse complex constraints and the vast number of possible combinations. To address such a problem, we introduce a novel formulation, combinatorial construction, which requires a building agent to assemble unit primitives (i.e., LEGO bricks) sequentially -- every connection between two bricks must follow a fixed rule, while no bricks mutually overlap. To construct a target object, we provide incomplete knowledge about the desired target (i.e., 2D images) instead of exact and explicit volumetric information to the agent. This problem requires a comprehensive understanding of partial information and long-term planning to append a brick sequentially, which leads us to employ reinforcement learning. The approach has to consider a variable-sized action space where a large number of invalid actions, which would cause overlap between bricks, exist. To resolve these issues, our model, dubbed Brick-by-Brick, adopts an action validity prediction network that efficiently filters invalid actions for an actor-critic network. We demonstrate that the proposed method successfully learns to construct an unseen object conditioned on a single image or multiple views of a target object.
Open Problem: Tight Online Confidence Intervals for RKHS Elements
Authors: Sattar Vakili, Jonathan Scarlett, Tara Javidi
Date: 2021-10-28 00:00:00
Tasks: Reinforcement Learning (RL)

Confidence intervals are a crucial building block in the analysis of various online learning problems. The analysis of kernel based bandit and reinforcement learning problems utilize confidence intervals applicable to the elements of a reproducing kernel Hilbert space (RKHS). However, the existing confidence bounds do not appear to be tight, resulting in suboptimal regret bounds. In fact, the existing regret bounds for several kernelized bandit algorithms (e.g., GP-UCB, GP-TS, and their variants) may fail to even be sublinear. It is unclear whether the suboptimal regret bound is a fundamental shortcoming of these algorithms or an artifact of the proof, and the main challenge seems to stem from the online (sequential) nature of the observation points. We formalize the question of online confidence intervals in the RKHS setting and overview the existing results.
FAST: DNN Training Under Variable Precision Block Floating Point with Stochastic Rounding
Authors: Sai Qian Zhang, Bradley McDanel, H. T. Kung
Date: 2021-10-28 00:00:00
Tasks: Quantization

Block Floating Point (BFP) can efficiently support quantization for Deep Neural Network (DNN) training by providing a wide dynamic range via a shared exponent across a group of values. In this paper, we propose a Fast First, Accurate Second Training (FAST) system for DNNs, where the weights, activations, and gradients are represented in BFP. FAST supports matrix multiplication with variable precision BFP input operands, enabling incremental increases in DNN precision throughout training. By increasing the BFP precision across both training iterations and DNN layers, FAST can greatly shorten the training time while reducing overall hardware resource usage. Our FAST Multipler-Accumulator (fMAC) supports dot product computations under multiple BFP precisions. We validate our FAST system on multiple DNNs with different datasets, demonstrating a 2-6$\times$ speedup in training on a single-chip platform over prior work based on \textbf{mixed-precision or block} floating point number systems while achieving similar performance in validation accuracy.
10 Security and Privacy Problems in Large Foundation Models
Authors: Jinyuan Jia, Hongbin Liu, Neil Zhenqiang Gong
Date: 2021-10-28 00:00:00
Tasks: Anomaly Detection In Surveillance Videos, Self-Supervised Learning

Foundation models--such as GPT, CLIP, and DINO--have achieved revolutionary progress in the past several years and are commonly believed to be a promising approach for general-purpose AI. In particular, self-supervised learning is adopted to pre-train a foundation model using a large amount of unlabeled data. A pre-trained foundation model is like an ``operating system'' of the AI ecosystem. Specifically, a foundation model can be used as a feature extractor for many downstream tasks with little or no labeled training data. Existing studies on foundation models mainly focused on pre-training a better foundation model to improve its performance on downstream tasks in non-adversarial settings, leaving its security and privacy in adversarial settings largely unexplored. A security or privacy issue of a pre-trained foundation model leads to a single point of failure for the AI ecosystem. In this book chapter, we discuss 10 basic security and privacy problems for the pre-trained foundation models, including six confidentiality problems, three integrity problems, and one availability problem. For each problem, we discuss potential opportunities and challenges. We hope our book chapter will inspire future research on the security and privacy of foundation models.
Scalable Unidirectional Pareto Optimality for Multi-Task Learning with Constraints
Authors: Soumyajit Gupta, Gurpreet Singh, Raghu Bollapragada, Matthew Lease
Date: 2021-10-28 00:00:00
Tasks: image-classification, Image Classification, Multi-Task Learning

Multi-objective optimization (MOO) problems require balancing competing objectives, often under constraints. The Pareto optimal solution set defines all possible optimal trade-offs over such objectives. In this work, we present a novel method for Pareto-front learning: inducing the full Pareto manifold at train-time so users can pick any desired optimal trade-off point at run-time. Our key insight is to exploit Fritz-John Conditions for a novel guided double gradient descent strategy. Evaluation on synthetic benchmark problems allows us to vary MOO problem difficulty in controlled fashion and measure accuracy vs. known analytic solutions. We further test scalability and generalization in learning optimal neural model parameterizations for Multi-Task Learning (MTL) on image classification. Results show consistent improvement in accuracy and efficiency over prior MTL methods as well as techniques from operations research.
HD-cos Networks: Efficient Neural Architectures for Secure Multi-Party Computation
Authors: Wittawat Jitkrittum, Michal Lukasik, Ananda Theertha Suresh, Felix Yu, Gang Wang
Date: 2021-10-28 00:00:00

Multi-party computation (MPC) is a branch of cryptography where multiple non-colluding parties execute a well designed protocol to securely compute a function. With the non-colluding party assumption, MPC has a cryptographic guarantee that the parties will not learn sensitive information from the computation process, making it an appealing framework for applications that involve privacy-sensitive user data. In this paper, we study training and inference of neural networks under the MPC setup. This is challenging because the elementary operations of neural networks such as the ReLU activation function and matrix-vector multiplications are very expensive to compute due to the added multi-party communication overhead. To address this, we propose the HD-cos network that uses 1) cosine as activation function, 2) the Hadamard-Diagonal transformation to replace the unstructured linear transformations. We show that both of the approaches enjoy strong theoretical motivations and efficient computation under the MPC setup. We demonstrate on multiple public datasets that HD-cos matches the quality of the more expensive baselines.