pwc-archive/papers-with-abstracts huggingface dataset:
Signatures Meet Dynamic Programming: Generalizing Bellman Equations for Trajectory Following
Authors: Motoya Ohnishi, Iretiayo Akinola, Jie Xu, Ajay Mandlekar, Fabio Ramos
Date: 2023-12-09 00:00:00
Tasks: Model Predictive Control, Time Series, Time Series Analysis

Path signatures have been proposed as a powerful representation of paths that efficiently captures the path's analytic and geometric characteristics, having useful algebraic properties including fast concatenation of paths through tensor products. Signatures have recently been widely adopted in machine learning problems for time series analysis. In this work we establish connections between value functions typically used in optimal control and intriguing properties of path signatures. These connections motivate our novel control framework with signature transforms that efficiently generalizes the Bellman equation to the space of trajectories. We analyze the properties and advantages of the framework, termed signature control. In particular, we demonstrate that (i) it can naturally deal with varying/adaptive time steps; (ii) it propagates higher-level information more efficiently than value function updates; (iii) it is robust to dynamical system misspecification over long rollouts. As a specific case of our framework, we devise a model predictive control method for path tracking. This method generalizes integral control, being suitable for problems with unknown disturbances. The proposed algorithms are tested in simulation, with differentiable physics models including typical control and robotics tasks such as point-mass, curve following for an ant model, and a robotic manipulator.
Federated Causality Learning with Explainable Adaptive Optimization
Authors: Dezhi Yang, Xintong He, Jun Wang, Guoxian Yu, Carlotta Domeniconi, Jinglin Zhang
Date: 2023-12-09 00:00:00
Tasks: Causal Discovery, global-optimization

Discovering the causality from observational data is a crucial task in various scientific domains. With increasing awareness of privacy, data are not allowed to be exposed, and it is very hard to learn causal graphs from dispersed data, since these data may have different distributions. In this paper, we propose a federated causal discovery strategy (FedCausal) to learn the unified global causal graph from decentralized heterogeneous data. We design a global optimization formula to naturally aggregate the causal graphs from client data and constrain the acyclicity of the global graph without exposing local data. Unlike other federated causal learning algorithms, FedCausal unifies the local and global optimizations into a complete directed acyclic graph (DAG) learning process with a flexible optimization objective. We prove that this optimization objective has a high interpretability and can adaptively handle homogeneous and heterogeneous data. Experimental results on synthetic and real datasets show that FedCausal can effectively deal with non-independently and identically distributed (non-iid) data and has a superior performance.
Isomorphic-Consistent Variational Graph Auto-Encoders for Multi-Level Graph Representation Learning
Authors: Hanxuan Yang, Qingchao Kong, Wenji Mao
Date: 2023-12-09 00:00:00
Tasks: Graph Classification, Graph Learning, Graph Neural Network, Graph Representation Learning, Link Prediction, Node Classification, Representation Learning

Graph representation learning is a fundamental research theme and can be generalized to benefit multiple downstream tasks from the node and link levels to the higher graph level. In practice, it is desirable to develop task-agnostic general graph representation learning methods that are typically trained in an unsupervised manner. Related research reveals that the power of graph representation learning methods depends on whether they can differentiate distinct graph structures as different embeddings and map isomorphic graphs to consistent embeddings (i.e., the isomorphic consistency of graph models). However, for task-agnostic general graph representation learning, existing unsupervised graph models, represented by the variational graph auto-encoders (VGAEs), can only keep the isomorphic consistency within the subgraphs of 1-hop neighborhoods and thus usually manifest inferior performance on the more difficult higher-level tasks. To overcome the limitations of existing unsupervised methods, in this paper, we propose the Isomorphic-Consistent VGAE (IsoC-VGAE) for multi-level task-agnostic graph representation learning. We first devise a decoding scheme to provide a theoretical guarantee of keeping the isomorphic consistency under the settings of unsupervised learning. We then propose the Inverse Graph Neural Network (Inv-GNN) decoder as its intuitive realization, which trains the model via reconstructing the GNN node embeddings with multi-hop neighborhood information, so as to maintain the high-order isomorphic consistency within the VGAE framework. We conduct extensive experiments on the representative graph learning tasks at different levels, including node classification, link prediction and graph classification, and the results verify that our proposed model generally outperforms both the state-of-the-art unsupervised methods and representative supervised methods.
Stateful Large Language Model Serving with Pensieve
Authors: Lingfan Yu, JinKun Lin, Jinyang Li
Date: 2023-12-09 00:00:00
Tasks: CPU, GPU, Language Modeling, Language Modelling, Large Language Model, model

Large Language Models (LLMs) are wildly popular today and it is important to serve them efficiently. Existing LLM serving systems are stateless across requests. Consequently, when LLMs are used in the common setting of multi-turn conversations, a growing log of the conversation history must be processed alongside any request by the serving system at each turn, resulting in repeated processing. In this paper, we design $Pensieve$, a system optimized for multi-turn conversation LLM serving. $Pensieve$ maintains the conversation state across requests by caching previously processed history to avoid duplicate processing. $Pensieve$'s multi-tier caching strategy can utilize both GPU and CPU memory to efficiently store and retrieve cached data. $Pensieve$ also generalizes the recent PagedAttention kernel to support attention between multiple input tokens with a GPU cache spread over non-contiguous memory. Our evaluation shows that $Pensieve$ can achieve $1.14$-$3.0\times$ the throughput of vLLM and TensorRT-LLM and significantly reduce latency.
Poisoning $\times$ Evasion: Symbiotic Adversarial Robustness for Graph Neural Networks
Authors: Ege Erdogan, Simon Geisler, Stephan Günnemann
Date: 2023-12-09 00:00:00
Tasks: Adversarial Robustness

It is well-known that deep learning models are vulnerable to small input perturbations. Such perturbed instances are called adversarial examples. Adversarial examples are commonly crafted to fool a model either at training time (poisoning) or test time (evasion). In this work, we study the symbiosis of poisoning and evasion. We show that combining both threat models can substantially improve the devastating efficacy of adversarial attacks. Specifically, we study the robustness of Graph Neural Networks (GNNs) under structure perturbations and devise a memory-efficient adaptive end-to-end attack for the novel threat model using first-order optimization.
Implicit Steganography Beyond the Constraints of Modality
Authors: Sojeong Song, Seoyun Yang, Chang D. Yoo, Junmo Kim
Date: 2023-12-09 00:00:00
Tasks: Domain Adaptation

Cross-modal steganography is committed to hiding secret information of one modality in another modality. Despite the advancement in the field of steganography by the introduction of deep learning, cross-modal steganography still remains to be a challenge to the field. The incompatibility between different modalities not only complicate the hiding process but also results in increased vulnerability to detection. To rectify these limitations, we present INRSteg, an innovative cross-modal steganography framework based on Implicit Neural Representations (INRs). We introduce a novel network allocating framework with a masked parameter update which facilitates hiding multiple data and enables cross modality across image, audio, video and 3D shape. Moreover, we eliminate the necessity of training a deep neural network and therefore substantially reduce the memory and computational cost and avoid domain adaptation issues. To the best of our knowledge, in the field of steganography, this is the first to introduce diverse modalities to both the secret and cover data. Detailed experiments in extreme modality settings demonstrate the flexibility, security, and robustness of INRSteg.
Spectroscopy-Guided Discovery of Three-Dimensional Structures of Disordered Materials with Diffusion Models
Authors: Hyuna Kwon, Tim Hsu, Wenyu Sun, Wonseok Jeong, Fikret Aydin, James Chapman, Xiao Chen, Matthew R. Carbone, Deyu Lu, Fei Zhou, Tuan Anh Pham
Date: 2023-12-09 00:00:00

The ability to rapidly develop materials with desired properties has a transformative impact on a broad range of emerging technologies. In this work, we introduce a new framework based on the diffusion model, a recent generative machine learning method to predict 3D structures of disordered materials from a target property. For demonstration, we apply the model to identify the atomic structures of amorphous carbons ($a$-C) as a representative material system from the target X-ray absorption near edge structure (XANES) spectra--a common experimental technique to probe atomic structures of materials. We show that conditional generation guided by XANES spectra reproduces key features of the target structures. Furthermore, we show that our model can steer the generative process to tailor atomic arrangements for a specific XANES spectrum. Finally, our generative model exhibits a remarkable scale-agnostic property, thereby enabling generation of realistic, large-scale structures through learning from a small-scale dataset (i.e., with small unit cells). Our work represents a significant stride in bridging the gap between materials characterization and atomic structure determination; in addition, it can be leveraged for materials discovery in exploring various material properties as targeted.
On Task-Relevant Loss Functions in Meta-Reinforcement Learning and Online LQR
Authors: Jaeuk Shin, Giho Kim, Howon Lee, Joonho Han, Insoon Yang
Date: 2023-12-09 00:00:00
Tasks: Meta Reinforcement Learning

Designing a competent meta-reinforcement learning (meta-RL) algorithm in terms of data usage remains a central challenge to be tackled for its successful real-world applications. In this paper, we propose a sample-efficient meta-RL algorithm that learns a model of the system or environment at hand in a task-directed manner. As opposed to the standard model-based approaches to meta-RL, our method exploits the value information in order to rapidly capture the decision-critical part of the environment. The key component of our method is the loss function for learning the task inference module and the system model that systematically couples the model discrepancy and the value estimate, thereby facilitating the learning of the policy and the task inference module with a significantly smaller amount of data compared to the existing meta-RL algorithms. The idea is also extended to a non-meta-RL setting, namely an online linear quadratic regulator (LQR) problem, where our method can be simplified to reveal the essence of the strategy. The proposed method is evaluated in high-dimensional robotic control and online LQR problems, empirically verifying its effectiveness in extracting information indispensable for solving the tasks from observations in a sample efficient manner.
Multi-source domain adaptation for regression
Authors: Yujie Wu, Giovanni Parmigiani, Boyu Ren
Date: 2023-12-09 00:00:00
Tasks: Domain Adaptation, Ensemble Learning, regression

Multi-source domain adaptation (DA) aims at leveraging information from more than one source domain to make predictions in a target domain, where different domains may have different data distributions. Most existing methods for multi-source DA focus on classification problems while there is only limited investigation in the regression settings. In this paper, we fill in this gap through a two-step procedure. First, we extend a flexible single-source DA algorithm for classification through outcome-coarsening to enable its application to regression problems. We then augment our single-source DA algorithm for regression with ensemble learning to achieve multi-source DA. We consider three learning paradigms in the ensemble algorithm, which combines linearly the target-adapted learners trained with each source domain: (i) a multi-source stacking algorithm to obtain the ensemble weights; (ii) a similarity-based weighting where the weights reflect the quality of DA of each target-adapted learner; and (iii) a combination of the stacking and similarity weights. We illustrate the performance of our algorithms with simulations and a data application where the goal is to predict High-density lipoprotein (HDL) cholesterol levels using gut microbiome. We observe a consistent improvement in prediction performance of our multi-source DA algorithm over the routinely used methods in all these scenarios.
On the calibration of compartmental epidemiological models
Authors: Nikunj Gupta, Anh Mai, Azza Abouzied, Dennis Shasha
Date: 2023-12-09 00:00:00
Tasks: Decision Making, Reinforcement Learning (RL)

Epidemiological compartmental models are useful for understanding infectious disease propagation and directing public health policy decisions. Calibration of these models is an important step in offering accurate forecasts of disease dynamics and the effectiveness of interventions. In this study, we present an overview of calibrating strategies that can be employed, including several optimization methods and reinforcement learning (RL). We discuss the benefits and drawbacks of these methods and highlight relevant practical conclusions from our experiments. Optimization methods iteratively adjust the parameters of the model until the model output matches the available data, whereas RL uses trial and error to learn the optimal set of parameters by maximizing a reward signal. Finally, we discuss how the calibration of parameters of epidemiological compartmental models is an emerging field that has the potential to improve the accuracy of disease modeling and public health decision-making. Further research is needed to validate the effectiveness and scalability of these approaches in different epidemiological contexts. All codes and resources are available on \url{https://github.com/Nikunj-Gupta/On-the-Calibration-of-Compartmental-Epidemiological-Models}. We hope this work can facilitate related research.
Fusing Multiple Algorithms for Heterogeneous Online Learning
Authors: Darshan Gadginmath, Shivanshu Tripathi, Fabio Pasqualetti
Date: 2023-12-09 00:00:00

This study addresses the challenge of online learning in contexts where agents accumulate disparate data, face resource constraints, and use different local algorithms. This paper introduces the Switched Online Learning Algorithm (SOLA), designed to solve the heterogeneous online learning problem by amalgamating updates from diverse agents through a dynamic switching mechanism contingent upon their respective performance and available resources. We theoretically analyze the design of the selecting mechanism to ensure that the regret of SOLA is bounded. Our findings show that the number of changes in selection needs to be bounded by a parameter dependent on the performance of the different local algorithms. Additionally, two test cases are presented to emphasize the effectiveness of SOLA, first on an online linear regression problem and then on an online classification problem with the MNIST dataset.
Mitigating Nonlinear Algorithmic Bias in Binary Classification
Authors: Wendy Hui, Wai Kwong Lau
Date: 2023-12-09 00:00:00
Tasks: Attribute, Binary Classification, Classification, Fairness

This paper proposes the use of causal modeling to detect and mitigate algorithmic bias that is nonlinear in the protected attribute. We provide a general overview of our approach. We use the German Credit data set, which is available for download from the UC Irvine Machine Learning Repository, to develop (1) a prediction model, which is treated as a black box, and (2) a causal model for bias mitigation. In this paper, we focus on age bias and the problem of binary classification. We show that the probability of getting correctly classified as "low risk" is lowest among young people. The probability increases with age nonlinearly. To incorporate the nonlinearity into the causal model, we introduce a higher order polynomial term. Based on the fitted causal model, the de-biased probability estimates are computed, showing improved fairness with little impact on overall classification accuracy. Causal modeling is intuitive and, hence, its use can enhance explicability and promotes trust among different stakeholders of AI.
ESPN: Memory-Efficient Multi-Vector Information Retrieval
Authors: Susav Shrestha, Narasimha Reddy, Zongwang Li
Date: 2023-12-09 00:00:00
Tasks: Information Retrieval, Re-Ranking, Retrieval

Recent advances in large language models have demonstrated remarkable effectiveness in information retrieval (IR) tasks. While many neural IR systems encode queries and documents into single-vector representations, multi-vector models elevate the retrieval quality by producing multi-vector representations and facilitating similarity searches at the granularity of individual tokens. However, these models significantly amplify memory and storage requirements for retrieval indices by an order of magnitude. This escalation in index size renders the scalability of multi-vector IR models progressively challenging due to their substantial memory demands. We introduce Embedding from Storage Pipelined Network (ESPN) where we offload the entire re-ranking embedding tables to SSDs and reduce the memory requirements by 5-16x. We design a software prefetcher with hit rates exceeding 90%, improving SSD based retrieval up to 6.4x, and demonstrate that we can maintain near memory levels of query latency even for large query batch sizes.
Rethinking materials simulations: Blending direct numerical simulations with neural operators
Authors: Vivek Oommen, Khemraj Shukla, Saaketh Desai, Remi Dingreville, George Em Karniadakis
Date: 2023-12-08 00:00:00
Tasks: Geophysics

Direct numerical simulations (DNS) are accurate but computationally expensive for predicting materials evolution across timescales, due to the complexity of the underlying evolution equations, the nature of multiscale spatio-temporal interactions, and the need to reach long-time integration. We develop a new method that blends numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism that enables accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this framework on simulations of microstructure evolution during physical vapor deposition modeled via the phase-field method. Such simulations exhibit high spatial gradients due to the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with up to 16.5$\times$ speed-up compared to DNS. This methodology is generalizable to a broad range of evolutionary models, from solid mechanics, to fluid dynamics, geophysics, climate, and more.
Guaranteed Trust Region Optimization via Two-Phase KL Penalization
Authors: K. R. Zentner, Ujjwal Puri, Zhehui Huang, Gaurav S. Sukhatme
Date: 2023-12-08 00:00:00
Tasks: Computational Efficiency, Reinforcement Learning (RL)

On-policy reinforcement learning (RL) has become a popular framework for solving sequential decision problems due to its computational efficiency and theoretical simplicity. Some on-policy methods guarantee every policy update is constrained to a trust region relative to the prior policy to ensure training stability. These methods often require computationally intensive non-linear optimization or require a particular form of action distribution. In this work, we show that applying KL penalization alone is nearly sufficient to enforce such trust regions. Then, we show that introducing a "fixup" phase is sufficient to guarantee a trust region is enforced on every policy update while adding fewer than 5% additional gradient steps in practice. The resulting algorithm, which we call FixPO, is able to train a variety of policy architectures and action spaces, is easy to implement, and produces results competitive with other trust region methods.
Generative Network Layer for Communication Systems with Artificial Intelligence
Authors: Mathias Thorsager, Israel Leyva-Mayorga, Beatriz Soret, Petar Popovski
Date: 2023-12-08 00:00:00

The traditional role of the network layer is the transfer of packet replicas from source to destination through intermediate network nodes. We present a generative network layer that uses Generative AI (GenAI) at intermediate or edge network nodes and analyze its impact on the required data rates in the network. We conduct a case study where the GenAI-aided nodes generate images from prompts that consist of substantially compressed latent representations. The results from network flow analyses under image quality constraints show that the generative network layer can achieve an improvement of more than 100% in terms of the required data rate.
On the Performance of Temporal Difference Learning With Neural Networks
Authors: Haoxing Tian, Ioannis Ch. Paschalidis, Alex Olshevsky
Date: 2023-12-08 00:00:00

Neural Temporal Difference (TD) Learning is an approximate temporal difference method for policy evaluation that uses a neural network for function approximation. Analysis of Neural TD Learning has proven to be challenging. In this paper we provide a convergence analysis of Neural TD Learning with a projection onto $B(\theta_0, \omega)$, a ball of fixed radius $\omega$ around the initial point $\theta_0$. We show an approximation bound of $O(\epsilon) + \tilde{O} (1/\sqrt{m})$ where $\epsilon$ is the approximation quality of the best neural network in $B(\theta_0, \omega)$ and $m$ is the width of all hidden layers in the network.
Higher-Order Equivariant Neural Networks for Charge Density Prediction in Materials
Authors: Teddy Koker, Keegan Quigley, Eric Taw, Kevin Tibbetts, Lin Li
Date: 2023-12-08 00:00:00
Tasks: Graph Neural Network, Property Prediction

The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a long-standing challenge. We introduce ChargE3Net, an E(3)-equivariant graph neural network for predicting electron density in atomic systems. ChargE3Net enables the learning of higher-order equivariant feature to achieve high predictive accuracy and model expressivity. We show that ChargE3Net exceeds the performance of prior work on diverse sets of molecules and materials. When trained on the massive dataset of over 100K materials in the Materials Project database, our model is able to capture the complexity and variability in the data, leading to a significant 26.7% reduction in self-consistent iterations when used to initialize DFT calculations on unseen materials. Furthermore, we show that non-self-consistent DFT calculations using our predicted charge densities yield near-DFT performance on electronic and thermodynamic property prediction at a fraction of the computational cost. Further analysis attributes the greater predictive accuracy to improved modeling of systems with high angular variations. These results illuminate a pathway towards a machine learning-accelerated ab initio calculations for materials discovery.