pwc-archive/papers-with-abstracts huggingface dataset:
Scale Invariance of Graph Neural Networks
Authors: Qin Jiang, Chengjia Wang, Michael Lones, Wei Pang
Date: 2024-11-28 00:00:00
Tasks: Graph Learning, Node Classification, Node Classification on Non-Homophilic (Heterophilic) Graphs

We address two fundamental challenges in Graph Neural Networks (GNNs): (1) the lack of theoretical support for invariance learning, a critical property in image processing, and (2) the absence of a unified model capable of excelling on both homophilic and heterophilic graph datasets. To tackle these issues, we establish and prove scale invariance in graphs, extending this key property to graph learning, and validate it through experiments on real-world datasets. Leveraging directed multi-scaled graphs and an adaptive self-loop strategy, we propose ScaleNet, a unified network architecture that achieves state-of-the-art performance across four homophilic and two heterophilic benchmark datasets. Furthermore, we show that through graph transformation based on scale invariance, uniform weights can replace computationally expensive edge weights in digraph inception networks while maintaining or improving performance. For another popular GNN approach to digraphs, we demonstrate the equivalence between Hermitian Laplacian methods and GraphSAGE with incidence normalization. ScaleNet bridges the gap between homophilic and heterophilic graph learning, offering both theoretical insights into scale invariance and practical advancements in unified graph learning. Our implementation is publicly available at https://github.com/Qin87/ScaleNet/tree/Aug23.
Parameter-Efficient Transfer Learning for Music Foundation Models
Authors: Yiwei Ding, Alexander Lerch
Date: 2024-11-28 00:00:00
Tasks: Key Detection, Music Auto-Tagging, Transfer Learning

More music foundation models are recently being released, promising a general, mostly task independent encoding of musical information. Common ways of adapting music foundation models to downstream tasks are probing and fine-tuning. These common transfer learning approaches, however, face challenges. Probing might lead to suboptimal performance because the pre-trained weights are frozen, while fine-tuning is computationally expensive and is prone to overfitting. Our work investigates the use of parameter-efficient transfer learning (PETL) for music foundation models which integrates the advantage of probing and fine-tuning. We introduce three types of PETL methods: adapter-based methods, prompt-based methods, and reparameterization-based methods. These methods train only a small number of parameters, and therefore do not require significant computational resources. Results show that PETL methods outperform both probing and fine-tuning on music auto-tagging. On key detection and tempo estimation, they achieve similar results as fine-tuning with significantly less training cost. However, the usefulness of the current generation of foundation model on key and tempo tasks is questioned by the similar results achieved by training a small model from scratch. Code available at https://github.com/suncerock/peft-music/
Machine learning the Ising transition: A comparison between discriminative and generative approaches
Authors: Difei Zhang, Frank Schäfer, Julian Arnold
Date: 2024-11-28 00:00:00
Tasks: Classification

The detection of phase transitions is a central task in many-body physics. To automate this process, the task can be phrased as a classification problem. Classification problems can be approached in two fundamentally distinct ways: through either a discriminative or a generative method. In general, it is unclear which of these two approaches is most suitable for a given problem. The choice is expected to depend on factors such as the availability of system knowledge, dataset size, desired accuracy, computational resources, and other considerations. In this work, we answer the question of how one should approach the solution of phase-classification problems by performing a numerical case study on the thermal phase transition in the classical two-dimensional square-lattice ferromagnetic Ising model.
LD-EnSF: Synergizing Latent Dynamics with Ensemble Score Filters for Fast Data Assimilation with Sparse Observations
Authors: Pengpeng Xiao, Phillip Si, Peng Chen
Date: 2024-11-28 00:00:00

Data assimilation techniques are crucial for correcting the trajectory when modeling complex physical systems. A recently developed data assimilation method, Latent Ensemble Score Filter (Latent-EnSF), has shown great promise in addressing the key limitation of EnSF for highly sparse observations in high-dimensional and nonlinear data assimilation problems. It performs data assimilation in a latent space for encoded states and observations in every assimilation step, and requires costly full dynamics to be evolved in the original space. In this paper, we introduce Latent Dynamics EnSF (LD-EnSF), a novel methodology that completely avoids the full dynamics evolution and significantly accelerates the data assimilation process, which is especially valuable for complex dynamical problems that require fast data assimilation in real time. To accomplish this, we introduce a novel variant of Latent Dynamics Networks (LDNets) to effectively capture and preserve the system's dynamics within a very low-dimensional latent space. Additionally, we propose a new method for encoding sparse observations into the latent space using Long Short-Term Memory (LSTM) networks, which leverage not only the current step's observations, as in Latent-EnSF, but also all previous steps, thereby improving the accuracy and robustness of the observation encoding. We demonstrate the robustness, accuracy, and efficiency of the proposed method for two challenging dynamical systems with highly sparse (in both space and time) and noisy observations.
Perspective of Software Engineering Researchers on Machine Learning Practices Regarding Research, Review, and Education
Authors: Anamaria Mojica-Hanke, David Nader Palacio, Denys Poshyvanyk, Mario Linares-Vásquez, Steffen Herbold
Date: 2024-11-28 00:00:00
Tasks: Articles

Context: Machine Learning (ML) significantly impacts Software Engineering (SE), but studies mainly focus on practitioners, neglecting researchers. This overlooks practices and challenges in teaching, researching, or reviewing ML applications in SE. Objective: This study aims to contribute to the knowledge, about the synergy between ML and SE from the perspective of SE researchers, by providing insights into the practices followed when researching, teaching, and reviewing SE studies that apply ML. Method: We analyzed SE researchers familiar with ML or who authored SE articles using ML, along with the articles themselves. We examined practices, SE tasks addressed with ML, challenges faced, and reviewers' and educators' perspectives using grounded theory coding and qualitative analysis. Results: We found diverse practices focusing on data collection, model training, and evaluation. Some recommended practices (e.g., hyperparameter tuning) appeared in less than 20\% of literature. Common challenges involve data handling, model evaluation (incl. non-functional properties), and involving human expertise in evaluation. Hands-on activities are common in education, though traditional methods persist. Conclusion: Despite accepted practices in applying ML to SE, significant gaps remain. By enhancing guidelines, adopting diverse teaching methods, and emphasizing underrepresented practices, the SE community can bridge these gaps and advance the field.
The role of data-induced randomness in quantum machine learning classification tasks
Authors: Berta Casas, Xavier Bonet-Monroig, Adrián Pérez-Salinas
Date: 2024-11-28 00:00:00
Tasks: Binary Classification, Classification, Quantum Machine Learning

Quantum machine learning (QML) has surged as a prominent area of research with the objective to go beyond the capabilities of classical machine learning models. A critical aspect of any learning task is the process of data embedding, which directly impacts model performance. Poorly designed data-embedding strategies can significantly impact the success of a learning task. Despite its importance, rigorous analyses of data-embedding effects are limited, leaving many cases without effective assessment methods. In this work, we introduce a metric for binary classification tasks, the class margin, by merging the concepts of average randomness and classification margin. This metric analytically connects data-induced randomness with classification accuracy for a given data-embedding map. We benchmark a range of data-embedding strategies through class margin, demonstrating that data-induced randomness imposes a limit on classification performance. We expect this work to provide a new approach to evaluate QML models by their data-embedding processes, addressing gaps left by existing analytical tools.
Quantum feedback control with a transformer neural network architecture
Authors: Pranav Vaidhyanathan, Florian Marquardt, Mark T. Mitchison, Natalia Ares
Date: 2024-11-28 00:00:00

Attention-based neural networks such as transformers have revolutionized various fields such as natural language processing, genomics, and vision. Here, we demonstrate the use of transformers for quantum feedback control through a supervised learning approach. In particular, due to the transformer's ability to capture long-range temporal correlations and training efficiency, we show that it can surpass some of the limitations of previous control approaches, e.g.~those based on recurrent neural networks trained using a similar approach or reinforcement learning. We numerically show, for the example of state stabilization of a two-level system, that our bespoke transformer architecture can achieve unit fidelity to a target state in a short time even in the presence of inefficient measurement and Hamiltonian perturbations that were not included in the training set. We also demonstrate that this approach generalizes well to the control of non-Markovian systems. Our approach can be used for quantum error correction, fast control of quantum states in the presence of colored noise, as well as real-time tuning, and characterization of quantum devices.
Controlling Participation in Federated Learning with Feedback
Authors: Michael Cummins, Guner Dilsad Er, Michael Muehlebach
Date: 2024-11-28 00:00:00
Tasks: Computational Efficiency, Federated Learning, image-classification, Image Classification

We address the problem of client participation in federated learning, where traditional methods typically rely on a random selection of a small subset of clients for each training round. In contrast, we propose FedBack, a deterministic approach that leverages control-theoretic principles to manage client participation in ADMM-based federated learning. FedBack models client participation as a discrete-time dynamical system and employs an integral feedback controller to adjust each client's participation rate individually, based on the client's optimization dynamics. We provide global convergence guarantees for our approach by building on the recent federated learning research. Numerical experiments on federated image classification demonstrate that FedBack achieves up to 50\% improvement in communication and computational efficiency over algorithms that rely on a random selection of clients.
Large width penalization for neural network-based prediction interval estimation
Authors: Worachit Amnuaypongsa, Jitkomut Songsiri
Date: 2024-11-28 00:00:00
Tasks: Solar Irradiance Forecasting

Forecasting accuracy in highly uncertain environments is challenging due to the stochastic nature of systems. Deterministic forecasting provides only point estimates and cannot capture potential outcomes. Therefore, probabilistic forecasting has gained significant attention due to its ability to quantify uncertainty, where one of the approaches is to express it as a prediction interval (PI), that explicitly shows upper and lower bounds of predictions associated with a confidence level. High-quality PI is characterized by a high PI coverage probability (PICP) and a narrow PI width. In many real-world applications, the PI width is generally used in risk management to prepare resources that improve reliability and effectively manage uncertainty. A wider PI width results in higher costs for backup resources as decision-making processes often focus on the worst-case scenarios arising with large PI widths under extreme conditions. This study aims to reduce the large PI width from the PI estimation method by proposing a new PI loss function that penalizes the average of the large PI widths more heavily. The proposed formulation is compatible with gradient-based algorithms, the standard approach to training neural networks (NNs), and integrating state-of-the-art NNs and existing deep learning techniques. Experiments with the synthetic dataset reveal that our formulation significantly reduces the large PI width while effectively maintaining the PICP to achieve the desired probability. The practical implementation of our proposed loss function is demonstrated in solar irradiance forecasting, highlighting its effectiveness in minimizing the large PI width in data with high uncertainty and showcasing its compatibility with more complex neural network models. Therefore, reducing large PI widths from our method can lead to significant cost savings by over-allocation of reserve resources.
Puzzle: Distillation-Based NAS for Inference-Optimized LLMs
Authors: Akhiad Bercovich, Tomer Ronen, Talor Abramovich, Nir Ailon, Nave Assaf, Mohammad Dabbah, Ido Galil, Amnon Geifman, Yonatan Geifman, Izhak Golan, Netanel Haber, Ehud Karpas, Roi Koren, Itay Levy, Pavlo Molchanov, Shahar Mor, Zach Moshe, Najeeb Nabwani, Omri Puny, Ran Rubin, Itamar Schen, Ido Shahaf, Oren Tropp, Omer Ullman Argov, Ran Zilberstein, Ran El-Yaniv
Date: 2024-11-28 00:00:00
Tasks: GPU, Knowledge Distillation, Language Modeling, Language Modelling, Model Selection, Neural Architecture Search

Large language models (LLMs) have demonstrated remarkable capabilities, but their adoption is limited by high computational costs during inference. While increasing parameter counts enhances accuracy, it also widens the gap between state-of-the-art capabilities and practical deployability. We present Puzzle, a framework to accelerate LLM inference on specific hardware while preserving their capabilities. Through an innovative application of neural architecture search (NAS) at an unprecedented scale, Puzzle systematically optimizes models with tens of billions of parameters under hardware constraints. Our approach utilizes blockwise local knowledge distillation (BLD) for parallel architecture exploration and employs mixed-integer programming for precise constraint optimization. We demonstrate the real-world impact of our framework through Llama-3.1-Nemotron-51B-Instruct (Nemotron-51B), a publicly available model derived from Llama-3.1-70B-Instruct. Nemotron-51B achieves a 2.17x inference throughput speedup, fitting on a single NVIDIA H100 GPU while preserving 98.4% of the original model's capabilities. Nemotron-51B currently stands as the most accurate language model capable of inference on a single GPU with large batch sizes. Remarkably, this transformation required just 45B training tokens, compared to over 15T tokens used for the 70B model it was derived from. This establishes a new paradigm where powerful models can be optimized for efficient deployment with only negligible compromise of their capabilities, demonstrating that inference performance, not parameter count alone, should guide model selection. With the release of Nemotron-51B and the presentation of the Puzzle framework, we provide practitioners immediate access to state-of-the-art language modeling capabilities at significantly reduced computational costs.
TEA: Trajectory Encoding Augmentation for Robust and Transferable Policies in Offline Reinforcement Learning
Authors: Batıkan Bora Ormancı, Phillip Swazinna, Steffen Udluft, Thomas A. Runkler
Date: 2024-11-28 00:00:00
Tasks: Reinforcement Learning (RL)

In this paper, we investigate offline reinforcement learning (RL) with the goal of training a single robust policy that generalizes effectively across environments with unseen dynamics. We propose a novel approach, Trajectory Encoding Augmentation (TEA), which extends the state space by integrating latent representations of environmental dynamics obtained from sequence encoders, such as AutoEncoders. Our findings show that incorporating these encodings with TEA improves the transferability of a single policy to novel environments with new dynamics, surpassing methods that rely solely on unmodified states. These results indicate that TEA captures critical, environment-specific characteristics, enabling RL agents to generalize effectively across dynamic conditions.
Advancing Generalization in PINNs through Latent-Space Representations
Authors: Honghui Wang, Yifan Pu, Shiji Song, Gao Huang
Date: 2024-11-28 00:00:00

Physics-informed neural networks (PINNs) have made significant strides in modeling dynamical systems governed by partial differential equations (PDEs). However, their generalization capabilities across varying scenarios remain limited. To overcome this limitation, we propose PIDO, a novel physics-informed neural PDE solver designed to generalize effectively across diverse PDE configurations, including varying initial conditions, PDE coefficients, and training time horizons. PIDO exploits the shared underlying structure of dynamical systems with different properties by projecting PDE solutions into a latent space using auto-decoding. It then learns the dynamics of these latent representations, conditioned on the PDE coefficients. Despite its promise, integrating latent dynamics models within a physics-informed framework poses challenges due to the optimization difficulties associated with physics-informed losses. To address these challenges, we introduce a novel approach that diagnoses and mitigates these issues within the latent space. This strategy employs straightforward yet effective regularization techniques, enhancing both the temporal extrapolation performance and the training stability of PIDO. We validate PIDO on a range of benchmarks, including 1D combined equations and 2D Navier-Stokes equations. Additionally, we demonstrate the transferability of its learned representations to downstream applications such as long-term integration and inverse problems.
Deep Learning for GWP Prediction: A Framework Using PCA, Quantile Transformation, and Ensemble Modeling
Authors: Navin Rajapriya, Kotaro Kawajiri
Date: 2024-11-28 00:00:00
Tasks: Dimensionality Reduction

Developing environmentally sustainable refrigerants is critical for mitigating the impact of anthropogenic greenhouse gases on global warming. This study presents a predictive modeling framework to estimate the 100-year global warming potential (GWP 100) of single-component refrigerants using a fully connected neural network implemented on the Multi-Sigma platform. Molecular descriptors from RDKit, Mordred, and alvaDesc were utilized to capture various chemical features. The RDKit-based model achieved the best performance, with a Root Mean Square Error (RMSE) of 481.9 and an R2 score of 0.918, demonstrating superior predictive accuracy and generalizability. Dimensionality reduction through Principal Component Analysis (PCA) and quantile transformation were applied to address the high-dimensional and skewed nature of the dataset,enhancing model stability and performance. Factor analysis identified vital molecular features, including molecular weight, lipophilicity, and functional groups, such as nitriles and allylic oxides, as significant contributors to GWP values. These insights provide actionable guidance for designing environmentally sustainable refrigerants. Integrating RDKit descriptors with Multi-Sigma's framework, which includes PCA, quantile transformation, and neural networks, provides a scalable solution for the rapid virtual screening of low-GWP refrigerants. This approach can potentially accelerate the identification of eco-friendly alternatives, directly contributing to climate mitigation by enabling the design of next-generation refrigerants aligned with global sustainability objectives.
Introducing Three New Benchmark Datasets for Hierarchical Text Classification
Authors: Jaco du Toit, Herman Redelinghuys, Marcel Dunaiski
Date: 2024-11-28 00:00:00
Tasks: Classification, text-classification, Text Classification

Hierarchical Text Classification (HTC) is a natural language processing task with the objective to classify text documents into a set of classes from a structured class hierarchy. Many HTC approaches have been proposed which attempt to leverage the class hierarchy information in various ways to improve classification performance. Machine learning-based classification approaches require large amounts of training data and are most-commonly compared through three established benchmark datasets, which include the Web Of Science (WOS), Reuters Corpus Volume 1 Version 2 (RCV1-V2) and New York Times (NYT) datasets. However, apart from the RCV1-V2 dataset which is well-documented, these datasets are not accompanied with detailed description methodologies. In this paper, we introduce three new HTC benchmark datasets in the domain of research publications which comprise the titles and abstracts of papers from the Web of Science publication database. We first create two baseline datasets which use existing journal-and citation-based classification schemas. Due to the respective shortcomings of these two existing schemas, we propose an approach which combines their classifications to improve the reliability and robustness of the dataset. We evaluate the three created datasets with a clustering-based analysis and show that our proposed approach results in a higher quality dataset where documents that belong to the same class are semantically more similar compared to the other datasets. Finally, we provide the classification performance of four state-of-the-art HTC approaches on these three new datasets to provide baselines for future studies on machine learning-based techniques for scientific publication classification.
Neural Window Decoder for SC-LDPC Codes
Authors: Dae-Young Yun, Hee-Youl Kwak, Yongjune Kim, Sang-Hyo Kim, Jong-Seon No
Date: 2024-11-28 00:00:00
Tasks: Active Learning, Decoder

In this paper, we propose a neural window decoder (NWD) for spatially coupled low-density parity-check (SC-LDPC) codes. The proposed NWD retains the conventional window decoder (WD) process but incorporates trainable neural weights. To train the weights of NWD, we introduce two novel training strategies. First, we restrict the loss function to target variable nodes (VNs) of the window, which prunes the neural network and accordingly enhances training efficiency. Second, we employ the active learning technique with a normalized loss term to prevent the training process from biasing toward specific training regions. Next, we develop a systematic method to derive non-uniform schedules for the NWD based on the training results. We introduce trainable damping factors that reflect the relative importance of check node (CN) updates. By skipping updates with less importance, we can omit $\mathbf{41\%}$ of CN updates without performance degradation compared to the conventional WD. Lastly, we address the error propagation problem inherent in SC-LDPC codes by deploying a complementary weight set, which is activated when an error is detected in the previous window. This adaptive decoding strategy effectively mitigates error propagation without requiring modifications to the code and decoder structures.