pwc-archive/papers-with-abstracts huggingface dataset:
Determining the Optimal Number of Clusters for Time Series Datasets with Symbolic Pattern Forest
Authors: Md Nishat Raihan
Date: 2023-10-01 00:00:00
Tasks: Clustering, Time Series, Time Series Clustering

Clustering algorithms are among the most widely used data mining methods due to their exploratory power and being an initial preprocessing step that paves the way for other techniques. But the problem of calculating the optimal number of clusters (say k) is one of the significant challenges for such methods. The most widely used clustering algorithms like k-means and k-shape in time series data mining also need the ground truth for the number of clusters that need to be generated. In this work, we extended the Symbolic Pattern Forest algorithm, another time series clustering algorithm, to determine the optimal number of clusters for the time series datasets. We used SPF to generate the clusters from the datasets and chose the optimal number of clusters based on the Silhouette Coefficient, a metric used to calculate the goodness of a clustering technique. Silhouette was calculated on both the bag of word vectors and the tf-idf vectors generated from the SAX words of each time series. We tested our approach on the UCR archive datasets, and our experimental results so far showed significant improvement over the baseline.
Online Sensitivity Optimization in Differentially Private Learning
Authors: Filippo Galli, Catuscia Palamidessi, Tommaso Cucinotta
Date: 2023-10-02 00:00:00
Tasks: Sensitivity

Training differentially private machine learning models requires constraining an individual's contribution to the optimization process. This is achieved by clipping the $2$-norm of their gradient at a predetermined threshold prior to averaging and batch sanitization. This selection adversely influences optimization in two opposing ways: it either exacerbates the bias due to excessive clipping at lower values, or augments sanitization noise at higher values. The choice significantly hinges on factors such as the dataset, model architecture, and even varies within the same optimization, demanding meticulous tuning usually accomplished through a grid search. In order to circumvent the privacy expenses incurred in hyperparameter tuning, we present a novel approach to dynamically optimize the clipping threshold. We treat this threshold as an additional learnable parameter, establishing a clean relationship between the threshold and the cost function. This allows us to optimize the former with gradient descent, with minimal repercussions on the overall privacy analysis. Our method is thoroughly assessed against alternative fixed and adaptive strategies across diverse datasets, tasks, model dimensions, and privacy levels. Our results indicate that it performs comparably or better in the evaluated scenarios, given the same privacy requirements.
Drug Discovery with Dynamic Goal-aware Fragments
Authors: Seul Lee, Seanie Lee, Kenji Kawaguchi, Sung Ju Hwang
Date: 2023-10-02 00:00:00
Tasks: Drug Discovery

Fragment-based drug discovery is an effective strategy for discovering drug candidates in the vast chemical space, and has been widely employed in molecular generative models. However, many existing fragment extraction methods in such models do not take the target chemical properties into account or rely on heuristic rules. Additionally, the existing fragment-based generative models cannot update the fragment vocabulary with goal-aware fragments newly discovered during the generation. To this end, we propose a molecular generative framework for drug discovery, named Goal-aware fragment Extraction, Assembly, and Modification (GEAM). GEAM consists of three modules, each responsible for goal-aware fragment extraction, fragment assembly, and fragment modification. The fragment extraction module identifies important fragments contributing to the desired target properties with the information bottleneck principle, thereby constructing an effective goal-aware fragment vocabulary. Moreover, GEAM can explore beyond the initial vocabulary with the fragment modification module, and the exploration is further enhanced through the dynamic goal-aware vocabulary update. We experimentally demonstrate that GEAM effectively discovers drug candidates through the generative cycle of the three modules in various drug discovery tasks. Our code is available at https://github.com/SeulLee05/GEAM.
Deep Neural Networks Tend To Extrapolate Predictably
Authors: Katie Kang, Amrith Setlur, Claire Tomlin, Sergey Levine
Date: 2023-10-02 00:00:00
Tasks: Decision Making

Conventional wisdom suggests that neural network predictions tend to be unpredictable and overconfident when faced with out-of-distribution (OOD) inputs. Our work reassesses this assumption for neural networks with high-dimensional inputs. Rather than extrapolating in arbitrary ways, we observe that neural network predictions often tend towards a constant value as input data becomes increasingly OOD. Moreover, we find that this value often closely approximates the optimal constant solution (OCS), i.e., the prediction that minimizes the average loss over the training data without observing the input. We present results showing this phenomenon across 8 datasets with different distributional shifts (including CIFAR10-C and ImageNet-R, S), different loss functions (cross entropy, MSE, and Gaussian NLL), and different architectures (CNNs and transformers). Furthermore, we present an explanation for this behavior, which we first validate empirically and then study theoretically in a simplified setting involving deep homogeneous networks with ReLU activations. Finally, we show how one can leverage our insights in practice to enable risk-sensitive decision-making in the presence of OOD inputs.
Engineering the Neural Collapse Geometry of Supervised-Contrastive Loss
Authors: Jaidev Gill, Vala Vakilian, Christos Thrampoulidis
Date: 2023-10-02 00:00:00

Supervised-contrastive loss (SCL) is an alternative to cross-entropy (CE) for classification tasks that makes use of similarities in the embedding space to allow for richer representations. In this work, we propose methods to engineer the geometry of these learnt feature embeddings by modifying the contrastive loss. In pursuit of adjusting the geometry we explore the impact of prototypes, fixed embeddings included during training to alter the final feature geometry. Specifically, through empirical findings, we demonstrate that the inclusion of prototypes in every batch induces the geometry of the learnt embeddings to align with that of the prototypes. We gain further insights by considering a limiting scenario where the number of prototypes far outnumber the original batch size. Through this, we establish a connection to cross-entropy (CE) loss with a fixed classifier and normalized embeddings. We validate our findings by conducting a series of experiments with deep neural networks on benchmark vision datasets.
Integration of Graph Neural Network and Neural-ODEs for Tumor Dynamic Prediction
Authors: Omid Bazgir, Zichen Wang, Ji Won Park, Marc Hafner, James Lu
Date: 2023-10-02 00:00:00
Tasks: Graph Neural Network

In anti-cancer drug development, a major scientific challenge is disentangling the complex relationships between high-dimensional genomics data from patient tumor samples, the corresponding tumor's organ of origin, the drug targets associated with given treatments and the resulting treatment response. Furthermore, to realize the aspirations of precision medicine in identifying and adjusting treatments for patients depending on the therapeutic response, there is a need for building tumor dynamic models that can integrate both longitudinal tumor size as well as multimodal, high-content data. In this work, we take a step towards enhancing personalized tumor dynamic predictions by proposing a heterogeneous graph encoder that utilizes a bipartite Graph Convolutional Neural network (GCN) combined with Neural Ordinary Differential Equations (Neural-ODEs). We applied the methodology to a large collection of patient-derived xenograft (PDX) data, spanning a wide variety of treatments (as well as their combinations) on tumors that originated from a number of different organs. We first show that the methodology is able to discover a tumor dynamic model that significantly improves upon an empirical model which is in current use. Additionally, we show that the graph encoder is able to effectively utilize multimodal data to enhance tumor predictions. Our findings indicate that the methodology holds significant promise and offers potential applications in pre-clinical settings.
Effective Learning with Node Perturbation in Multi-Layer Neural Networks
Authors: Sander Dalm, Marcel van Gerven, Nasir Ahmad
Date: 2023-10-02 00:00:00

Backpropagation (BP) remains the dominant and most successful method for training parameters of deep neural network models. However, BP relies on two computationally distinct phases, does not provide a satisfactory explanation of biological learning, and can be challenging to apply for training of networks with discontinuities or noisy node dynamics. By comparison, node perturbation (NP), also known as activity-perturbed forward gradients, proposes learning by the injection of noise into network activations, and subsequent measurement of the induced loss change. NP relies on two forward (inference) passes, does not make use of network derivatives, and has been proposed as a model for learning in biological systems. However, standard NP is highly data inefficient and can be unstable due to its unguided noise-based search process. In this work, we develop a number of alternative formulations of NP and relate them to the concept of directional derivatives as well as combining them with a decorrelating mechanism for layer-wise inputs. We find that a closer alignment with directional derivatives together with input decorrelation at every layer theoretically and practically enhances performance of NP learning with large improvements in parameter convergence and much higher performance on the test data, approaching that of BP. Furthermore, our novel formulation allows for application to noisy systems in which the noise process itself is inaccessible.
MiCRO: Near-Zero Cost Gradient Sparsification for Scaling and Accelerating Distributed DNN Training
Authors: Daegun Yoon, Sangyoon Oh
Date: 2023-10-02 00:00:00

Gradient sparsification is a communication optimisation technique for scaling and accelerating distributed deep neural network (DNN) training. It reduces the increasing communication traffic for gradient aggregation. However, existing sparsifiers have poor scalability because of the high computational cost of gradient selection and/or increase in communication traffic. In particular, an increase in communication traffic is caused by gradient build-up and inappropriate threshold for gradient selection. To address these challenges, we propose a novel gradient sparsification method called MiCRO. In MiCRO, the gradient vector is partitioned, and each partition is assigned to the corresponding worker. Each worker then selects gradients from its partition, and the aggregated gradients are free from gradient build-up. Moreover, MiCRO estimates the accurate threshold to maintain the communication traffic as per user requirement by minimising the compression ratio error. MiCRO enables near-zero cost gradient sparsification by solving existing problems that hinder the scalability and acceleration of distributed DNN training. In our extensive experiments, MiCRO outperformed state-of-the-art sparsifiers with an outstanding convergence rate.
A Robust Machine Learning Approach for Path Loss Prediction in 5G Networks with Nested Cross Validation
Authors: Ibrahim Yazici, Emre Gures
Date: 2023-10-02 00:00:00
Tasks: Prediction, regression

The design and deployment of fifth-generation (5G) wireless networks pose significant challenges due to the increasing number of wireless devices. Path loss has a landmark importance in network performance optimization, and accurate prediction of the path loss, which characterizes the attenuation of signal power during transmission, is critical for effective network planning, coverage estimation, and optimization. In this sense, we utilize machine learning (ML) methods, which overcome conventional path loss prediction models drawbacks, for path loss prediction in a 5G network system to facilitate more accurate network planning, resource optimization, and performance improvement in wireless communication systems. To this end, we utilize a novel approach, nested cross validation scheme, with ML to prevent overfitting, thereby getting better generalization error and stable results for ML deployment. First, we acquire a publicly available dataset obtained through a comprehensive measurement campaign conducted in an urban macro-cell scenario located in Beijing, China. The dataset includes crucial information such as longitude, latitude, elevation, altitude, clutter height, and distance, which are utilized as essential features to predict the path loss in the 5G network system. We deploy Support Vector Regression (SVR), CatBoost Regression (CBR), eXtreme Gradient Boosting Regression (XGBR), Artificial Neural Network (ANN), and Random Forest (RF) methods to predict the path loss, and compare the prediction results in terms of Mean Absolute Error (MAE) and Mean Square Error (MSE). As per obtained results, XGBR outperforms the rest of the methods. It outperforms CBR with a slight performance differences by 0.4 % and 1 % in terms of MAE and MSE metrics, respectively. On the other hand, it outperforms the rest of the methods with clear performance differences.
A Novel Approach for Machine Learning-based Load Balancing in High-speed Train System using Nested Cross Validation
Authors: Ibrahim Yazici, Emre Gures
Date: 2023-10-02 00:00:00
Tasks: regression

Fifth-generation (5G) mobile communication networks have recently emerged in various fields, including highspeed trains. However, the dense deployment of 5G millimeter wave (mmWave) base stations (BSs) and the high speed of moving trains lead to frequent handovers (HOs), which can adversely affect the Quality-of-Service (QoS) of mobile users. As a result, HO optimization and resource allocation are essential considerations for managing mobility in high-speed train systems. In this paper, we model system performance of a high-speed train system with a novel machine learning (ML) approach that is nested cross validation scheme that prevents information leakage from model evaluation into the model parameter tuning, thereby avoiding overfitting and resulting in better generalization error. To this end, we employ ML methods for the high-speed train system scenario. Handover Margin (HOM) and Time-to-Trigger (TTT) values are used as features, and several KPIs are used as outputs, and several ML methods including Gradient Boosting Regression (GBR), Adaptive Boosting (AdaBoost), CatBoost Regression (CBR), Artificial Neural Network (ANN), Kernel Ridge Regression (KRR), Support Vector Regression (SVR), and k-Nearest Neighbor Regression (KNNR) are employed for the problem. Finally, performance comparisons of the cross validation schemes with the methods are made in terms of mean absolute error (MAE) and mean square error (MSE) metrics are made. As per obtained results, boosting methods, ABR, CBR, GBR, with nested cross validation scheme superiorly outperforms conventional cross validation scheme results with the same methods. On the other hand, SVR, KNRR, KRR, ANN with the nested scheme produce promising results for prediction of some KPIs with respect to their conventional scheme employment.
The Map Equation Goes Neural: Mapping Network Flows with Graph Neural Networks
Authors: Christopher Blöcker, Chester Tan, Ingo Scholtes
Date: 2023-10-02 00:00:00
Tasks: Clustering, Community Detection, Graph Clustering, Graph Neural Network, Node Classification

Community detection is an essential tool for unsupervised data exploration and revealing the organisational structure of networked systems. With a long history in network science, community detection typically relies on objective functions, optimised with custom-tailored search algorithms, but often without leveraging recent advances in deep learning. Recently, first works have started incorporating such objectives into loss functions for deep graph clustering and pooling. We consider the map equation, a popular information-theoretic objective function for unsupervised community detection, and express it in differentiable tensor form for optimisation through gradient descent. Our formulation turns the map equation compatible with any neural network architecture, enables end-to-end learning, incorporates node features, and chooses the optimal number of clusters automatically, all without requiring explicit regularisation. Applied to unsupervised graph clustering tasks, we achieve competitive performance against state-of-the-art deep graph clustering baselines in synthetic and real-world datasets.
Cryptocurrency Portfolio Optimization by Neural Networks
Authors: Quoc Minh Nguyen, Dat Thanh Tran, Juho Kanniainen, Alexandros Iosifidis, Moncef Gabbouj
Date: 2023-10-02 00:00:00
Tasks: Portfolio Optimization

Many cryptocurrency brokers nowadays offer a variety of derivative assets that allow traders to perform hedging or speculation. This paper proposes an effective algorithm based on neural networks to take advantage of these investment products. The proposed algorithm constructs a portfolio that contains a pair of negatively correlated assets. A deep neural network, which outputs the allocation weight of each asset at a time interval, is trained to maximize the Sharpe ratio. A novel loss term is proposed to regulate the network's bias towards a specific asset, thus enforcing the network to learn an allocation strategy that is close to a minimum variance strategy. Extensive experiments were conducted using data collected from Binance spanning 19 months to evaluate the effectiveness of our approach. The backtest results show that the proposed algorithm can produce neural networks that are able to make profits in different market situations.
Modularity in Deep Learning: A Survey
Authors: Haozhe Sun, Isabelle Guyon
Date: 2023-10-02 00:00:00
Tasks: Deep Learning, Survey

Modularity is a general principle present in many fields. It offers attractive advantages, including, among others, ease of conceptualization, interpretability, scalability, module combinability, and module reusability. The deep learning community has long sought to take inspiration from the modularity principle, either implicitly or explicitly. This interest has been increasing over recent years. We review the notion of modularity in deep learning around three axes: data, task, and model, which characterize the life cycle of deep learning. Data modularity refers to the observation or creation of data groups for various purposes. Task modularity refers to the decomposition of tasks into sub-tasks. Model modularity means that the architecture of a neural network system can be decomposed into identifiable modules. We describe different instantiations of the modularity principle, and we contextualize their advantages in different deep learning sub-fields. Finally, we conclude the paper with a discussion of the definition of modularity and directions for future research.
RRR-Net: Reusing, Reducing, and Recycling a Deep Backbone Network
Authors: Haozhe Sun, Isabelle Guyon, Felix Mohr, Hedi Tabia
Date: 2023-10-02 00:00:00
Tasks: image-classification, Image Classification

It has become mainstream in computer vision and other machine learning domains to reuse backbone networks pre-trained on large datasets as preprocessors. Typically, the last layer is replaced by a shallow learning machine of sorts; the newly-added classification head and (optionally) deeper layers are fine-tuned on a new task. Due to its strong performance and simplicity, a common pre-trained backbone network is ResNet152.However, ResNet152 is relatively large and induces inference latency. In many cases, a compact and efficient backbone with similar performance would be preferable over a larger, slower one. This paper investigates techniques to reuse a pre-trained backbone with the objective of creating a smaller and faster model. Starting from a large ResNet152 backbone pre-trained on ImageNet, we first reduce it from 51 blocks to 5 blocks, reducing its number of parameters and FLOPs by more than 6 times, without significant performance degradation. Then, we split the model after 3 blocks into several branches, while preserving the same number of parameters and FLOPs, to create an ensemble of sub-networks to improve performance. Our experiments on a large benchmark of $40$ image classification datasets from various domains suggest that our techniques match the performance (if not better) of ``classical backbone fine-tuning'' while achieving a smaller model size and faster inference speed.
Light Schrödinger Bridge
Authors: Alexander Korotin, Nikita Gushchin, Evgeny Burnaev
Date: 2023-10-02 00:00:00
Tasks: CPU, Density Estimation

Despite the recent advances in the field of computational Schr\"odinger Bridges (SB), most existing SB solvers are still heavy-weighted and require complex optimization of several neural networks. It turns out that there is no principal solver which plays the role of simple-yet-effective baseline for SB just like, e.g., $k$-means method in clustering, logistic regression in classification or Sinkhorn algorithm in discrete optimal transport. We address this issue and propose a novel fast and simple SB solver. Our development is a smart combination of two ideas which recently appeared in the field: (a) parameterization of the Schr\"odinger potentials with sum-exp quadratic functions and (b) viewing the log-Schr\"odinger potentials as the energy functions. We show that combined together these ideas yield a lightweight, simulation-free and theoretically justified SB solver with a simple straightforward optimization objective. As a result, it allows solving SB in moderate dimensions in a matter of minutes on CPU without a painful hyperparameter selection. Our light solver resembles the Gaussian mixture model which is widely used for density estimation. Inspired by this similarity, we also prove an important theoretical result showing that our light solver is a universal approximator of SBs. Furthemore, we conduct the analysis of the generalization error of our light solver. The code for our solver can be found at https://github.com/ngushchin/LightSB
Federated K-means Clustering
Authors: Swier Garst, Marcel Reinders
Date: 2023-10-02 00:00:00
Tasks: Clustering, Federated Learning

Federated learning is a technique that enables the use of distributed datasets for machine learning purposes without requiring data to be pooled, thereby better preserving privacy and ownership of the data. While supervised FL research has grown substantially over the last years, unsupervised FL methods remain scarce. This work introduces an algorithm which implements K-means clustering in a federated manner, addressing the challenges of varying number of clusters between centers, as well as convergence on less separable datasets.