pwc-archive/papers-with-abstracts huggingface dataset:
What Distributions are Robust to Indiscriminate Poisoning Attacks for Linear Learners?
Date: 2023-07-03 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Data Poisoning

We study indiscriminate poisoning for linear learners where an adversary injects a few crafted examples into the training data with the goal of forcing the induced model to incur higher test error. Inspired by the observation that linear learners on some datasets are able to resist the best known attacks even without any defenses, we further investigate whether datasets can be inherently robust to indiscriminate poisoning attacks for linear learners. For theoretical Gaussian distributions, we rigorously characterize the behavior of an optimal poisoning attack, defined as the poisoning strategy that attains the maximum risk of the induced model at a given poisoning budget. Our results prove that linear learners can indeed be robust to indiscriminate poisoning if the class-wise data distributions are well-separated with low variance and the size of the constraint set containing all permissible poisoning points is also small. These findings largely explain the drastic variation in empirical attack performance of the state-of-the-art poisoning attacks on linear learners across benchmark datasets, making an important initial step towards understanding the underlying reasons some learning tasks are vulnerable to data poisoning attacks.
PIGNet2: A Versatile Deep Learning-based Protein-Ligand Interaction Prediction Model for Binding Affinity Scoring and Virtual Screening
Authors: Seokhyun Moon, Sang-Yeon Hwang, Jaechang Lim, Woo Youn Kim
Date: 2023-07-03 00:00:00
Tasks: Data Augmentation, Drug Discovery, Graph Neural Network

Prediction of protein-ligand interactions (PLI) plays a crucial role in drug discovery as it guides the identification and optimization of molecules that effectively bind to target proteins. Despite remarkable advances in deep learning-based PLI prediction, the development of a versatile model capable of accurately scoring binding affinity and conducting efficient virtual screening remains a challenge. The main obstacle in achieving this lies in the scarcity of experimental structure-affinity data, which limits the generalization ability of existing models. Here, we propose a viable solution to address this challenge by introducing a novel data augmentation strategy combined with a physics-informed graph neural network. The model showed significant improvements in both scoring and screening, outperforming task-specific deep learning models in various tests including derivative benchmarks, and notably achieving results comparable to the state-of-the-art performance based on distance likelihood learning. This demonstrates the potential of this approach to drug discovery.
Transport meets Variational Inference: Controlled Monte Carlo Diffusions
Authors: Francisco Vargas, Shreyas Padhy, Denis Blessing, Nikolas Nüsken
Date: 2023-07-03 00:00:00
Tasks: Variational Inference

Connecting optimal transport and variational inference, we present a principled and systematic framework for sampling and generative modelling centred around divergences on path space. Our work culminates in the development of the \emph{Controlled Monte Carlo Diffusion} sampler (CMCD) for Bayesian computation, a score-based annealing technique that crucially adapts both forward and backward dynamics in a diffusion model. On the way, we clarify the relationship between the EM-algorithm and iterative proportional fitting (IPF) for Schr{\"o}dinger bridges, deriving as well a regularised objective that bypasses the iterative bottleneck of standard IPF-updates. Finally, we show that CMCD has a strong foundation in the Jarzinsky and Crooks identities from statistical physics, and that it convincingly outperforms competing approaches across a wide array of experiments.
Vector Quantile Regression on Manifolds
Authors: Marco Pegoraro, Sanketh Vedula, Aviv A. Rosenberg, Irene Tallini, Emanuele Rodolà, Alex M. Bronstein
Date: 2023-07-03 00:00:00
Tasks: quantile regression, regression

Quantile regression (QR) is a statistical tool for distribution-free estimation of conditional quantiles of a target variable given explanatory features. QR is limited by the assumption that the target distribution is univariate and defined on an Euclidean domain. Although the notion of quantiles was recently extended to multi-variate distributions, QR for multi-variate distributions on manifolds remains underexplored, even though many important applications inherently involve data distributed on, e.g., spheres (climate and geological phenomena), and tori (dihedral angles in proteins). By leveraging optimal transport theory and c-concave functions, we meaningfully define conditional vector quantile functions of high-dimensional variables on manifolds (M-CVQFs). Our approach allows for quantile estimation, regression, and computation of conditional confidence sets and likelihoods. We demonstrate the approach's efficacy and provide insights regarding the meaning of non-Euclidean quantiles through synthetic and real data experiments.
Pareto optimal proxy metrics
Authors: Alessandro Zito, Dylan Greaves, Jacopo Soriano, Lee Richardson
Date: 2023-07-03 00:00:00
Tasks: Sensitivity

North star metrics and online experimentation play a central role in how technology companies improve their products. In many practical settings, however, evaluating experiments based on the north star metric directly can be difficult. The two most significant issues are 1) low sensitivity of the north star metric and 2) differences between the short-term and long-term impact on the north star metric. A common solution is to rely on proxy metrics rather than the north star in experiment evaluation and launch decisions. Existing literature on proxy metrics concentrates mainly on the estimation of the long-term impact from short-term experimental data. In this paper, instead, we focus on the trade-off between the estimation of the long-term impact and the sensitivity in the short term. In particular, we propose the Pareto optimal proxy metrics method, which simultaneously optimizes prediction accuracy and sensitivity. In addition, we give an efficient multi-objective optimization algorithm that outperforms standard methods. We applied our methodology to experiments from a large industrial recommendation system, and found proxy metrics that are eight times more sensitive than the north star and consistently moved in the same direction, increasing the velocity and the quality of the decisions to launch new features.
Environmental effects on emergent strategy in micro-scale multi-agent reinforcement learning
Authors: Samuel Tovey, David Zimmer, Christoph Lohrmann, Tobias Merkt, Simon Koppenhoefer, Veit-Lorenz Heuthe, Clemens Bechinger, Christian Holm
Date: 2023-07-03 00:00:00
Tasks: Multi-agent Reinforcement Learning, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Multi-Agent Reinforcement Learning (MARL) is a promising candidate for realizing efficient control of microscopic particles, of which micro-robots are a subset. However, the microscopic particles' environment presents unique challenges, such as Brownian motion at sufficiently small length-scales. In this work, we explore the role of temperature in the emergence and efficacy of strategies in MARL systems using particle-based Langevin molecular dynamics simulations as a realistic representation of micro-scale environments. To this end, we perform experiments on two different multi-agent tasks in microscopic environments at different temperatures, detecting the source of a concentration gradient and rotation of a rod. We find that at higher temperatures, the RL agents identify new strategies for achieving these tasks, highlighting the importance of understanding this regime and providing insight into optimal training strategies for bridging the generalization gap between simulation and reality. We also introduce a novel Python package for studying microscopic agents using reinforcement learning (RL) to accompany our results.
Over-The-Air Federated Learning: Status Quo, Open Challenges, and Future Directions
Authors: Bingnan Xiao, Xichen Yu, Wei Ni, Xin Wang, H. Vincent Poor
Date: 2023-07-03 00:00:00
Tasks: Federated Learning

The development of applications based on artificial intelligence and implemented over wireless networks is increasingly rapidly and is expected to grow dramatically in the future. The resulting demand for the aggregation of large amounts of data has caused serious communication bottlenecks in wireless networks and particularly at the network edge. Over-the-air federated learning (OTA-FL), leveraging the superposition feature of multi-access channels (MACs), enables users at the network edge to share spectrum resources and achieves efficient and low-latency global model aggregation. This paper provides a holistic review of progress in OTA-FL and points to potential future research directions. Specifically, we classify OTA-FL from the perspective of system settings, including single-antenna OTA-FL, multi-antenna OTA-FL, and OTA-FL with the aid of the emerging reconfigurable intelligent surface (RIS) technology, and the contributions of existing works in these areas are summarized. Moreover, we discuss the trust, security and privacy aspects of OTA-FL, and highlight concerns arising from security and privacy. Finally, challenges and potential research directions are discussed to promote the future development of OTA-FL in terms of improving system performance, reliability, and trustworthiness. Specifical challenges to be addressed include model distortion under channel fading, the ineffective OTA aggregation of local models trained on substantially unbalanced data, and the limited accessibility and verifiability of individual local models.
Quantum Machine Learning on Near-Term Quantum Devices: Current State of Supervised and Unsupervised Techniques for Real-World Applications
Authors: Yaswitha Gujju, Atsushi Matsuo, Rudy Raymond
Date: 2023-07-03 00:00:00
Tasks: Quantum Machine Learning, Survey

The past decade has witnessed significant advancements in quantum hardware, encompassing improvements in speed, qubit quantity, and quantum volume-a metric defining the maximum size of a quantum circuit effectively implementable on near-term quantum devices. This progress has led to a surge in Quantum Machine Learning (QML) applications on real hardware, aiming to achieve quantum advantage over classical approaches. This survey focuses on selected supervised and unsupervised learning applications executed on quantum hardware, specifically tailored for real-world scenarios. The exploration includes a thorough analysis of current QML implementation limitations on quantum hardware, covering techniques like encoding, ansatz structure, error mitigation, and gradient methods to address these challenges. Furthermore, the survey evaluates the performance of QML implementations in comparison to classical counterparts. In conclusion, we discuss existing bottlenecks related to applying QML on real quantum devices and propose potential solutions to overcome these challenges in the future.
Enhancing the Robustness of QMIX against State-adversarial Attacks
Authors: Weiran Guo, Guanjun Liu, Ziyuan Zhou, Ling Wang, Jiacun Wang
Date: 2023-07-03 00:00:00
Tasks: Deep Reinforcement Learning, Multi-agent Reinforcement Learning, reinforcement-learning, Reinforcement Learning

Deep reinforcement learning (DRL) performance is generally impacted by state-adversarial attacks, a perturbation applied to an agent's observation. Most recent research has concentrated on robust single-agent reinforcement learning (SARL) algorithms against state-adversarial attacks. Still, there has yet to be much work on robust multi-agent reinforcement learning. Using QMIX, one of the popular cooperative multi-agent reinforcement algorithms, as an example, we discuss four techniques to improve the robustness of SARL algorithms and extend them to multi-agent scenarios. To increase the robustness of multi-agent reinforcement learning (MARL) algorithms, we train models using a variety of attacks in this research. We then test the models taught using the other attacks by subjecting them to the corresponding attacks throughout the training phase. In this way, we organize and summarize techniques for enhancing robustness when used with MARL.
Scaling Model Checking for DNN Analysis via State-Space Reduction and Input Segmentation (Extended Version)
Authors: Mahum Naseer, Osman Hasan, Muhammad Shafique
Date: 2023-06-29 00:00:00

Owing to their remarkable learning capabilities and performance in real-world applications, the use of machine learning systems based on Neural Networks (NNs) has been continuously increasing. However, various case studies and empirical findings in the literature suggest that slight variations to NN inputs can lead to erroneous and undesirable NN behavior. This has led to considerable interest in their formal analysis, aiming to provide guarantees regarding a given NN's behavior. Existing frameworks provide robustness and/or safety guarantees for the trained NNs, using satisfiability solving and linear programming. We proposed FANNet, the first model checking-based framework for analyzing a broader range of NN properties. However, the state-space explosion associated with model checking entails a scalability problem, making the FANNet applicable only to small NNs. This work develops state-space reduction and input segmentation approaches, to improve the scalability and timing efficiency of formal NN analysis. Compared to the state-of-the-art FANNet, this enables our new model checking-based framework to reduce the verification's timing overhead by a factor of up to 8000, making the framework applicable to NNs even with approximately $80$ times more network parameters. This in turn allows the analysis of NN safety properties using the new framework, in addition to all the NN properties already included with FANNet. The framework is shown to be efficiently able to analyze properties of NNs trained on healthcare datasets as well as the well--acknowledged ACAS Xu NNs.
Exploring the Multi-modal Demand Dynamics During Transport System Disruptions
Authors: Ali Shateri Benam, Angelo Furno, Nour-Eddin El Faouzi
Date: 2023-07-03 00:00:00
Tasks: Clustering

Various forms of disruption in transport systems perturb urban mobility in different ways. Passengers respond heterogeneously to such disruptive events based on numerous factors. This study takes a data-driven approach to explore multi-modal demand dynamics under disruptions. We first develop a methodology to automatically detect anomalous instances through historical hourly travel demand data. Then we apply clustering to these anomalous hours to distinguish various forms of multi-modal demand dynamics occurring during disruptions. Our study provides a straightforward tool for categorising various passenger responses to disruptive events in terms of mode choice and paves the way for predictive analyses on estimating the scope of modal shift under distinct disruption scenarios.
MADS: Modulated Auto-Decoding SIREN for time series imputation
Authors: Tom Bamford, Elizabeth Fons, Yousef El-Laham, Svitlana Vyetrenko
Date: 2023-07-03 00:00:00
Tasks: Imputation, Time Series

Time series imputation remains a significant challenge across many fields due to the potentially significant variability in the type of data being modelled. Whilst traditional imputation methods often impose strong assumptions on the underlying data generation process, limiting their applicability, researchers have recently begun to investigate the potential of deep learning for this task, inspired by the strong performance shown by these models in both classification and regression problems across a range of applications. In this work we propose MADS, a novel auto-decoding framework for time series imputation, built upon implicit neural representations. Our method leverages the capabilities of SIRENs for high fidelity reconstruction of signals and irregular data, and combines it with a hypernetwork architecture which allows us to generalise by learning a prior over the space of time series. We evaluate our model on two real-world datasets, and show that it outperforms state-of-the-art methods for time series imputation. On the human activity dataset, it improves imputation performance by at least 40%, while on the air quality dataset it is shown to be competitive across all metrics. When evaluated on synthetic data, our model results in the best average rank across different dataset configurations over all baselines.
A Survey on Graph Classification and Link Prediction based on GNN
Authors: Xingyu Liu, Juan Chen, Quan Wen
Date: 2023-07-03 00:00:00
Tasks: Graph Classification, Graph Neural Network, Link Prediction, Node Classification

Traditional convolutional neural networks are limited to handling Euclidean space data, overlooking the vast realm of real-life scenarios represented as graph data, including transportation networks, social networks, and reference networks. The pivotal step in transferring convolutional neural networks to graph data analysis and processing lies in the construction of graph convolutional operators and graph pooling operators. This comprehensive review article delves into the world of graph convolutional neural networks. Firstly, it elaborates on the fundamentals of graph convolutional neural networks. Subsequently, it elucidates the graph neural network models based on attention mechanisms and autoencoders, summarizing their application in node classification, graph classification, and link prediction along with the associated datasets.
Thompson Sampling under Bernoulli Rewards with Local Differential Privacy
Authors: Bo Jiang, Tianchi Zhao, Ming Li
Date: 2023-07-03 00:00:00
Tasks: Thompson Sampling

This paper investigates the problem of regret minimization for multi-armed bandit (MAB) problems with local differential privacy (LDP) guarantee. Given a fixed privacy budget $\epsilon$, we consider three privatizing mechanisms under Bernoulli scenario: linear, quadratic and exponential mechanisms. Under each mechanism, we derive stochastic regret bound for Thompson Sampling algorithm. Finally, we simulate to illustrate the convergence of different mechanisms under different privacy budgets.
CardiGraphormer: Unveiling the Power of Self-Supervised Learning in Revolutionizing Drug Discovery
Authors: Abhijit Gupta
Date: 2023-07-03 00:00:00
Tasks: Drug Discovery, Self-Supervised Learning

In the expansive realm of drug discovery, with approximately 15,000 known drugs and only around 4,200 approved, the combinatorial nature of the chemical space presents a formidable challenge. While Artificial Intelligence (AI) has emerged as a powerful ally, traditional AI frameworks face significant hurdles. This manuscript introduces CardiGraphormer, a groundbreaking approach that synergizes self-supervised learning (SSL), Graph Neural Networks (GNNs), and Cardinality Preserving Attention to revolutionize drug discovery. CardiGraphormer, a novel combination of Graphormer and Cardinality Preserving Attention, leverages SSL to learn potent molecular representations and employs GNNs to extract molecular fingerprints, enhancing predictive performance and interpretability while reducing computation time. It excels in handling complex data like molecular structures and performs tasks associated with nodes, pairs of nodes, subgraphs, or entire graph structures. CardiGraphormer's potential applications in drug discovery and drug interactions are vast, from identifying new drug targets to predicting drug-to-drug interactions and enabling novel drug discovery. This innovative approach provides an AI-enhanced methodology in drug development, utilizing SSL combined with GNNs to overcome existing limitations and pave the way for a richer exploration of the vast combinatorial chemical space in drug discovery.
Beyond the Snapshot: Brain Tokenized Graph Transformer for Longitudinal Brain Functional Connectome Embedding
Authors: Zijian Dong, Yilei Wu, Yu Xiao, Joanna Su Xian Chong, Yueming Jin, Juan Helen Zhou
Date: 2023-07-03 00:00:00
Tasks: Prognosis

Under the framework of network-based neurodegeneration, brain functional connectome (FC)-based Graph Neural Networks (GNN) have emerged as a valuable tool for the diagnosis and prognosis of neurodegenerative diseases such as Alzheimer's disease (AD). However, these models are tailored for brain FC at a single time point instead of characterizing FC trajectory. Discerning how FC evolves with disease progression, particularly at the predementia stages such as cognitively normal individuals with amyloid deposition or individuals with mild cognitive impairment (MCI), is crucial for delineating disease spreading patterns and developing effective strategies to slow down or even halt disease advancement. In this work, we proposed the first interpretable framework for brain FC trajectory embedding with application to neurodegenerative disease diagnosis and prognosis, namely Brain Tokenized Graph Transformer (Brain TokenGT). It consists of two modules: 1) Graph Invariant and Variant Embedding (GIVE) for generation of node and spatio-temporal edge embeddings, which were tokenized for downstream processing; 2) Brain Informed Graph Transformer Readout (BIGTR) which augments previous tokens with trainable type identifiers and non-trainable node identifiers and feeds them into a standard transformer encoder to readout. We conducted extensive experiments on two public longitudinal fMRI datasets of the AD continuum for three tasks, including differentiating MCI from controls, predicting dementia conversion in MCI, and classification of amyloid positive or negative cognitively normal individuals. Based on brain FC trajectory, the proposed Brain TokenGT approach outperformed all the other benchmark models and at the same time provided excellent interpretability. The code is available at https://github.com/ZijianD/Brain-TokenGT.git
Trading-Off Payments and Accuracy in Online Classification with Paid Stochastic Experts
Authors: Dirk van der Hoeven, Ciara Pike-Burke, Hao Qiu, Nicolo Cesa-Bianchi
Date: 2023-07-03 00:00:00
Tasks: Prediction

We investigate online classification with paid stochastic experts. Here, before making their prediction, each expert must be paid. The amount that we pay each expert directly influences the accuracy of their prediction through some unknown Lipschitz "productivity" function. In each round, the learner must decide how much to pay each expert and then make a prediction. They incur a cost equal to a weighted sum of the prediction error and upfront payments for all experts. We introduce an online learning algorithm whose total cost after $T$ rounds exceeds that of a predictor which knows the productivity of all experts in advance by at most $\mathcal{O}(K^2(\log T)\sqrt{T})$ where $K$ is the number of experts. In order to achieve this result, we combine Lipschitz bandits and online classification with surrogate losses. These tools allow us to improve upon the bound of order $T^{2/3}$ one would obtain in the standard Lipschitz bandit setting. Our algorithm is empirically evaluated on synthetic data