pwc-archive/papers-with-abstracts huggingface dataset:
Reinforcement Learning for Node Selection in Branch-and-Bound
Authors: Alexander Mattick, Christopher Mutschler
Date: 2023-09-29 00:00:00
Tasks: Graph Neural Network, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

A big challenge in branch and bound lies in identifying the optimal node within the search tree from which to proceed. Current state-of-the-art selectors utilize either hand-crafted ensembles that automatically switch between naive sub-node selectors, or learned node selectors that rely on individual node data. We propose a novel simulation technique that uses reinforcement learning (RL) while considering the entire tree state, rather than just isolated nodes. To achieve this, we train a graph neural network that produces a probability distribution based on the path from the model's root to its "to-be-selected" leaves. Modelling node-selection as a probability distribution allows us to train the model using state-of-the-art RL techniques that capture both intrinsic node-quality and node-evaluation costs. Our method induces a high quality node selection policy on a set of varied and complex problem sets, despite only being trained on specially designed, synthetic travelling salesmen problem (TSP) instances. Using such a fixed pretrained policy shows significant improvements on several benchmarks in optimality gap reductions and per-node efficiency under strict time constraints.
Learning Over Molecular Conformer Ensembles: Datasets and Benchmarks
Authors: Yanqiao Zhu, Jeehyun Hwang, Keir Adams, Zhen Liu, Bozhao Nan, Brock Stenfors, Yuanqi Du, Jatin Chauhan, Olaf Wiest, Olexandr Isayev, Connor W. Coley, Yizhou Sun, Wei Wang
Date: 2023-09-29 00:00:00
Tasks: Drug Discovery, Ensemble Learning, molecular representation, Representation Learning

Molecular Representation Learning (MRL) has proven impactful in numerous biochemical applications such as drug discovery and enzyme design. While Graph Neural Networks (GNNs) are effective at learning molecular representations from a 2D molecular graph or a single 3D structure, existing works often overlook the flexible nature of molecules, which continuously interconvert across conformations via chemical bond rotations and minor vibrational perturbations. To better account for molecular flexibility, some recent works formulate MRL as an ensemble learning problem, focusing on explicitly learning from a set of conformer structures. However, most of these studies have limited datasets, tasks, and models. In this work, we introduce the first MoleculAR Conformer Ensemble Learning (MARCEL) benchmark to thoroughly evaluate the potential of learning on conformer ensembles and suggest promising research directions. MARCEL includes four datasets covering diverse molecule- and reaction-level properties of chemically diverse molecules including organocatalysts and transition-metal catalysts, extending beyond the scope of common GNN benchmarks that are confined to drug-like molecules. In addition, we conduct a comprehensive empirical study, which benchmarks representative 1D, 2D, and 3D molecular representation learning models, along with two strategies that explicitly incorporate conformer ensembles into 3D MRL models. Our findings reveal that direct learning from an accessible conformer space can improve performance on a variety of tasks and models.
Multi-Grid Tensorized Fourier Neural Operator for High-Resolution PDEs
Authors: Jean Kossaifi, Nikola Kovachki, Kamyar Azizzadenesheli, Anima Anandkumar
Date: 2023-09-29 00:00:00
Tasks: Operator learning

Memory complexity and data scarcity have so far prohibited learning solution operators of partial differential equations (PDEs) at high resolutions. We address these limitations by introducing a new data efficient and highly parallelizable operator learning approach with reduced memory requirement and better generalization, called multi-grid tensorized neural operator (MG-TFNO). MG-TFNO scales to large resolutions by leveraging local and global structures of full-scale, real-world phenomena, through a decomposition of both the input domain and the operator's parameter space. Our contributions are threefold: i) we enable parallelization over input samples with a novel multi-grid-based domain decomposition, ii) we represent the parameters of the model in a high-order latent subspace of the Fourier domain, through a global tensor factorization, resulting in an extreme reduction in the number of parameters and improved generalization, and iii) we propose architectural improvements to the backbone FNO. Our approach can be used in any operator learning setting. We demonstrate superior performance on the turbulent Navier-Stokes equations where we achieve less than half the error with over 150x compression. The tensorization combined with the domain decomposition, yields over 150x reduction in the number of parameters and 7x reduction in the domain size without losses in accuracy, while slightly enabling parallelism.
One for All: Towards Training One Graph Model for All Classification Tasks
Authors: Hao liu, Jiarui Feng, Lecheng Kong, Ningyue Liang, DaCheng Tao, Yixin Chen, Muhan Zhang
Date: 2023-09-29 00:00:00
Tasks: All, Graph Classification, Graph Learning, In-Context Learning, Knowledge Graphs, Zero-Shot Learning

Designing a single model to address multiple tasks has been a long-standing objective in artificial intelligence. Recently, large language models have demonstrated exceptional capability in solving different tasks within the language domain. However, a unified model for various graph tasks remains underexplored, primarily due to the challenges unique to the graph learning domain. First, graph data from different areas carry distinct attributes and follow different distributions. Such discrepancy makes it hard to represent graphs in a single representation space. Second, tasks on graphs diversify into node, link, and graph tasks, requiring distinct embedding strategies. Finally, an appropriate graph prompting paradigm for in-context learning is unclear. We propose \textbf{One for All (OFA)}, the first general framework that can use a single graph model to address the above challenges. Specifically, OFA proposes text-attributed graphs to unify different graph data by describing nodes and edges with natural language and uses language models to encode the diverse and possibly cross-domain text attributes to feature vectors in the same embedding space. Furthermore, OFA introduces the concept of nodes-of-interest to standardize different tasks with a single task representation. For in-context learning on graphs, OFA introduces a novel graph prompting paradigm that appends prompting substructures to the input graph, which enables it to address varied tasks without fine-tuning. We train the OFA model using graph data from multiple domains (including citation networks, molecular graphs, knowledge graphs, etc.) simultaneously and evaluate its ability in supervised, few-shot, and zero-shot learning scenarios. OFA performs well across different tasks, making it the first general-purpose across-domains classification model on graphs.
Heterogeneity-Guided Client Sampling: Towards Fast and Efficient Non-IID Federated Learning
Authors: Huancheng Chen, Haris Vikalo
Date: 2023-09-30 00:00:00
Tasks: Federated Learning

Statistical heterogeneity of data present at client devices in a federated learning (FL) system renders the training of a global model in such systems difficult. Particularly challenging are the settings where due to communication resource constraints only a small fraction of clients can participate in any given round of FL. Recent approaches to training a global model in FL systems with non-IID data have focused on developing client selection methods that aim to sample clients with more informative updates of the model. However, existing client selection techniques either introduce significant computation overhead or perform well only in the scenarios where clients have data with similar heterogeneity profiles. In this paper, we propose HiCS-FL (Federated Learning via Hierarchical Clustered Sampling), a novel client selection method in which the server estimates statistical heterogeneity of a client's data using the client's update of the network's output layer and relies on this information to cluster and sample the clients. We analyze the ability of the proposed techniques to compare heterogeneity of different datasets, and characterize convergence of the training process that deploys the introduced client selection method. Extensive experimental results demonstrate that in non-IID settings HiCS-FL achieves faster convergence than state-of-the-art FL client selection schemes. Notably, HiCS-FL drastically reduces computation cost compared to existing selection schemes and is adaptable to different heterogeneity scenarios.
A hybrid quantum-classical conditional generative adversarial network algorithm for human-centered paradigm in cloud
Authors: Wenjie Liu, Ying Zhang, Zhiliang Deng, Jiaojiao Zhao, Lian Tong
Date: 2023-09-30 00:00:00
Tasks: Cloud Computing, Generative Adversarial Network, Quantum Machine Learning

As an emerging field that aims to bridge the gap between human activities and computing systems, human-centered computing (HCC) in cloud, edge, fog has had a huge impact on the artificial intelligence algorithms. The quantum generative adversarial network (QGAN) is considered to be one of the quantum machine learning algorithms with great application prospects, which also should be improved to conform to the human-centered paradigm. The generation process of QGAN is relatively random and the generated model does not conform to the human-centered concept, so it is not quite suitable for real scenarios. In order to solve these problems, a hybrid quantum-classical conditional generative adversarial network (QCGAN) algorithm is proposed, which is a knowledge-driven human-computer interaction computing mode that can be implemented in cloud. The purposes of stabilizing the generation process and realizing the interaction between human and computing process are achieved by inputting artificial conditional information in the generator and discriminator. The generator uses the parameterized quantum circuit with an all-to-all connected topology, which facilitates the tuning of network parameters during the training process. The discriminator uses the classical neural network, which effectively avoids the "input bottleneck" of quantum machine learning. Finally, the BAS training set is selected to conduct experiment on the quantum cloud computing platform. The result shows that the QCGAN algorithm can effectively converge to the Nash equilibrium point after training and perform human-centered classification generation tasks.
Bridging the Gap Between Foundation Models and Heterogeneous Federated Learning
Authors: Sixing Yu, J. Pablo Muñoz, Ali Jannesari
Date: 2023-09-30 00:00:00
Tasks: Federated Learning, Model Compression, Privacy Preserving

Federated learning (FL) offers privacy-preserving decentralized machine learning, optimizing models at edge clients without sharing private data. Simultaneously, foundation models (FMs) have gained traction in the artificial intelligence (AI) community due to their exceptional performance across various tasks. However, integrating FMs into FL presents challenges, primarily due to their substantial size and intensive resource requirements. This is especially true when considering the resource heterogeneity in edge FL systems. We present an adaptive framework for Resource-aware Federated Foundation Models (RaFFM) to address these challenges. RaFFM introduces specialized model compression algorithms tailored for FL scenarios, such as salient parameter prioritization and high-performance subnetwork extraction. These algorithms enable dynamic scaling of given transformer-based FMs to fit heterogeneous resource constraints at the network edge during both FL's optimization and deployment stages. Experimental results demonstrate that RaFFM shows significant superiority in resource utilization efficiency and uses fewer resources to deploy FMs to FL. Despite the lower resource consumption, target models optimized by RaFFM achieve performance on par with traditional FL methods applied to full-sized FMs. This is evident across tasks in both natural language processing and computer vision domains.
SpatialRank: Urban Event Ranking with NDCG Optimization on Spatiotemporal Data
Date: 2023-09-30 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Learning-To-Rank

The problem of urban event ranking aims at predicting the top-k most risky locations of future events such as traffic accidents and crimes. This problem is of fundamental importance to public safety and urban administration especially when limited resources are available. The problem is, however, challenging due to complex and dynamic spatio-temporal correlations between locations, uneven distribution of urban events in space, and the difficulty to correctly rank nearby locations with similar features. Prior works on event forecasting mostly aim at accurately predicting the actual risk score or counts of events for all the locations. Rankings obtained as such usually have low quality due to prediction errors. Learning-to-rank methods directly optimize measures such as Normalized Discounted Cumulative Gain (NDCG), but cannot handle the spatiotemporal autocorrelation existing among locations. In this paper, we bridge the gap by proposing a novel spatial event ranking approach named SpatialRank. SpatialRank features adaptive graph convolution layers that dynamically learn the spatiotemporal dependencies across locations from data. In addition, the model optimizes through surrogates a hybrid NDCG loss with a spatial component to better rank neighboring spatial locations. We design an importance-sampling with a spatial filtering algorithm to effectively evaluate the loss during training. Comprehensive experiments on three real-world datasets demonstrate that SpatialRank can effectively identify the top riskiest locations of crimes and traffic accidents and outperform state-of-art methods in terms of NDCG by up to 12.7%.
Universality of almost periodic orbits in certain composite functions
Authors: Chikara Nakayama, Tsuyoshi Yoneda
Date: 2023-09-30 00:00:00
Tasks: Future prediction, Time Series

We consider composite functions in the elementary algebraic framework. Without any use of the Fourier transform, we find almost periodic orbits which suitably characterizes certain composite functions. In particular, we provide special composite functions that tend asymptotically to almost periodic orbits.
DURENDAL: Graph deep learning framework for temporal heterogeneous networks
Authors: Manuel Dileo, Matteo Zignani, Sabrina Gaito
Date: 2023-09-30 00:00:00
Tasks: Deep Learning, Graph Learning, Knowledge Graphs, Link Prediction, Recommendation Systems

Temporal heterogeneous networks (THNs) are evolving networks that characterize many real-world applications such as citation and events networks, recommender systems, and knowledge graphs. Although different Graph Neural Networks (GNNs) have been successfully applied to dynamic graphs, most of them only support homogeneous graphs or suffer from model design heavily influenced by specific THNs prediction tasks. Furthermore, there is a lack of temporal heterogeneous networked data in current standard graph benchmark datasets. Hence, in this work, we propose DURENDAL, a graph deep learning framework for THNs. DURENDAL can help to easily repurpose any heterogeneous graph learning model to evolving networks by combining design principles from snapshot-based and multirelational message-passing graph learning models. We introduce two different schemes to update embedding representations for THNs, discussing the strengths and weaknesses of both strategies. We also extend the set of benchmarks for TNHs by introducing two novel high-resolution temporal heterogeneous graph datasets derived from an emerging Web3 platform and a well-established e-commerce website. Overall, we conducted the experimental evaluation of the framework over four temporal heterogeneous network datasets on future link prediction tasks in an evaluation setting that takes into account the evolving nature of the data. Experiments show the prediction power of DURENDAL compared to current solutions for evolving and dynamic graphs, and the effectiveness of its model design.
HarmonyDream: Task Harmonization Inside World Models
Authors: Haoyu Ma, Jialong Wu, Ningya Feng, Chenjun Xiao, Dong Li, Jianye Hao, Jianmin Wang, Mingsheng Long
Date: 2023-09-30 00:00:00
Tasks: Atari Games 100k, Model-based Reinforcement Learning, reinforcement-learning

Model-based reinforcement learning (MBRL) holds the promise of sample-efficient learning by utilizing a world model, which models how the environment works and typically encompasses components for two tasks: observation modeling and reward modeling. In this paper, through a dedicated empirical investigation, we gain a deeper understanding of the role each task plays in world models and uncover the overlooked potential of sample-efficient MBRL by mitigating the domination of either observation or reward modeling. Our key insight is that while prevalent approaches of explicit MBRL attempt to restore abundant details of the environment via observation models, it is difficult due to the environment's complexity and limited model capacity. On the other hand, reward models, while dominating implicit MBRL and adept at learning compact task-centric dynamics, are inadequate for sample-efficient learning without richer learning signals. Motivated by these insights and discoveries, we propose a simple yet effective approach, HarmonyDream, which automatically adjusts loss coefficients to maintain task harmonization, i.e. a dynamic equilibrium between the two tasks in world model learning. Our experiments show that the base MBRL method equipped with HarmonyDream gains 10%-69% absolute performance boosts on visual robotic tasks and sets a new state-of-the-art result on the Atari 100K benchmark. Code is available at https://github.com/thuml/HarmonyDream.
Learning High-level Semantic-Relational Concepts for SLAM
Authors: Jose Andres Millan-Romera, Hriday Bavle, Muhammad Shaheer, Martin R. Oswald, Holger Voos, Jose Luis Sanchez-Lopez
Date: 2023-09-30 00:00:00

Recent works on SLAM extend their pose graphs with higher-level semantic concepts like Rooms exploiting relationships between them, to provide, not only a richer representation of the situation/environment but also to improve the accuracy of its estimation. Concretely, our previous work, Situational Graphs (S-Graphs+), a pioneer in jointly leveraging semantic relationships in the factor optimization process, relies on semantic entities such as Planes and Rooms, whose relationship is mathematically defined. Nevertheless, there is no unique approach to finding all the hidden patterns in lower-level factor-graphs that correspond to high-level concepts of different natures. It is currently tackled with ad-hoc algorithms, which limits its graph expressiveness. To overcome this limitation, in this work, we propose an algorithm based on Graph Neural Networks for learning high-level semantic-relational concepts that can be inferred from the low-level factor graph. Given a set of mapped Planes our algorithm is capable of inferring Room entities relating to the Planes. Additionally, to demonstrate the versatility of our method, our algorithm can infer an additional semantic-relational concept, i.e. Wall, and its relationship with its Planes. We validate our method in both simulated and real datasets demonstrating improved performance over two baseline approaches. Furthermore, we integrate our method into the S-Graphs+ algorithm providing improved pose and map accuracy compared to the baseline while further enhancing the scene representation.
ResolvNet: A Graph Convolutional Network with multi-scale Consistency
Authors: Christian Koke, Abhishek Saroha, Yuesong Shen, Marvin Eisenberger, Daniel Cremers
Date: 2023-09-30 00:00:00
Tasks: Graph Learning, Graph Neural Network

It is by now a well known fact in the graph learning community that the presence of bottlenecks severely limits the ability of graph neural networks to propagate information over long distances. What so far has not been appreciated is that, counter-intuitively, also the presence of strongly connected sub-graphs may severely restrict information flow in common architectures. Motivated by this observation, we introduce the concept of multi-scale consistency. At the node level this concept refers to the retention of a connected propagation graph even if connectivity varies over a given graph. At the graph-level, multi-scale consistency refers to the fact that distinct graphs describing the same object at different resolutions should be assigned similar feature vectors. As we show, both properties are not satisfied by poular graph neural network architectures. To remedy these shortcomings, we introduce ResolvNet, a flexible graph neural network based on the mathematical concept of resolvents. We rigorously establish its multi-scale consistency theoretically and verify it in extensive experiments on real world data: Here networks based on this ResolvNet architecture prove expressive; out-performing baselines significantly on many tasks; in- and outside the multi-scale setting.
Enhancing Mortality Prediction in Heart Failure Patients: Exploring Preprocessing Methods for Imbalanced Clinical Datasets
Authors: Hanif Kia, Mansour Vali, Hadi Sabahi
Date: 2023-09-30 00:00:00
Tasks: Management, Missing Values, Mortality Prediction, Prediction

Heart failure (HF) is a critical condition in which the accurate prediction of mortality plays a vital role in guiding patient management decisions. However, clinical datasets used for mortality prediction in HF often suffer from an imbalanced distribution of classes, posing significant challenges. In this paper, we explore preprocessing methods for enhancing one-month mortality prediction in HF patients. We present a comprehensive preprocessing framework including scaling, outliers processing and resampling as key techniques. We also employed an aware encoding approach to effectively handle missing values in clinical datasets. Our study utilizes a comprehensive dataset from the Persian Registry Of cardio Vascular disease (PROVE) with a significant class imbalance. By leveraging appropriate preprocessing techniques and Machine Learning (ML) algorithms, we aim to improve mortality prediction performance for HF patients. The results reveal an average enhancement of approximately 3.6% in F1 score and 2.7% in MCC for tree-based models, specifically Random Forest (RF) and XGBoost (XGB). This demonstrates the efficiency of our preprocessing approach in effectively handling Imbalanced Clinical Datasets (ICD). Our findings hold promise in guiding healthcare professionals to make informed decisions and improve patient outcomes in HF management.