pwc-archive/papers-with-abstracts huggingface dataset:
Target Variable Engineering
Authors: Jessica Clark
Date: 2023-10-13 00:00:00
Tasks: Hyperparameter Optimization, Model Selection, regression

How does the formulation of a target variable affect performance within the ML pipeline? The experiments in this study examine numeric targets that have been binarized by comparing against a threshold. We compare the predictive performance of regression models trained to predict the numeric targets vs. classifiers trained to predict their binarized counterparts. Specifically, we make this comparison at every point of a randomized hyperparameter optimization search to understand the effect of computational resource budget on the tradeoff between the two. We find that regression requires significantly more computational effort to converge upon the optimal performance, and is more sensitive to both randomness and heuristic choices in the training process. Although classification can and does benefit from systematic hyperparameter tuning and model selection, the improvements are much less than for regression. This work comprises the first systematic comparison of regression and classification within the framework of computational resource requirements. Our findings contribute to calls for greater replicability and efficiency within the ML pipeline for the sake of building more sustainable and robust AI systems.
Applying Bayesian Ridge Regression AI Modeling in Virus Severity Prediction
Authors: Jai Pal, Bryan Hong
Date: 2023-10-14 00:00:00
Tasks: regression, severity prediction

Artificial intelligence (AI) is a powerful tool for reshaping healthcare systems. In healthcare, AI is invaluable for its capacity to manage vast amounts of data, which can lead to more accurate and speedy diagnoses, ultimately easing the workload on healthcare professionals. As a result, AI has proven itself to be a power tool across various industries, simplifying complex tasks and pattern recognition that would otherwise be overwhelming for humans or traditional computer algorithms. In this paper, we review the strengths and weaknesses of Bayesian Ridge Regression, an AI model that can be used to bring cutting edge virus analysis to healthcare professionals around the world. The model's accuracy assessment revealed promising results, with room for improvement primarily related to data organization. In addition, the severity index serves as a valuable tool to gain a broad overview of patient care needs, aligning with healthcare professionals' preference for broader categorizations.
Mirage: Model-Agnostic Graph Distillation for Graph Classification
Authors: Mridul Gupta, Sahil Manchanda, Hariprasad Kodamana, Sayan Ranu
Date: 2023-10-14 00:00:00
Tasks: Benchmarking, Classification, Data Compression, Graph Classification, model

GNNs, like other deep learning models, are data and computation hungry. There is a pressing need to scale training of GNNs on large datasets to enable their usage on low-resource environments. Graph distillation is an effort in that direction with the aim to construct a smaller synthetic training set from the original training data without significantly compromising model performance. While initial efforts are promising, this work is motivated by two key observations: (1) Existing graph distillation algorithms themselves rely on training with the full dataset, which undermines the very premise of graph distillation. (2) The distillation process is specific to the target GNN architecture and hyper-parameters and thus not robust to changes in the modeling pipeline. We circumvent these limitations by designing a distillation algorithm called Mirage for graph classification. Mirage is built on the insight that a message-passing GNN decomposes the input graph into a multiset of computation trees. Furthermore, the frequency distribution of computation trees is often skewed in nature, enabling us to condense this data into a concise distilled summary. By compressing the computation data itself, as opposed to emulating gradient flows on the original training set-a prevalent approach to date-Mirage transforms into an unsupervised and architecture-agnostic distillation algorithm. Extensive benchmarking on real-world datasets underscores Mirage's superiority, showcasing enhanced generalization accuracy, data compression, and distillation efficiency when compared to state-of-the-art baselines.
Hypernetwork-based Meta-Learning for Low-Rank Physics-Informed Neural Networks
Date: 2023-10-14 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Meta-Learning

In various engineering and applied science applications, repetitive numerical simulations of partial differential equations (PDEs) for varying input parameters are often required (e.g., aircraft shape optimization over many design parameters) and solvers are required to perform rapid execution. In this study, we suggest a path that potentially opens up a possibility for physics-informed neural networks (PINNs), emerging deep-learning-based solvers, to be considered as one such solver. Although PINNs have pioneered a proper integration of deep-learning and scientific computing, they require repetitive time-consuming training of neural networks, which is not suitable for many-query scenarios. To address this issue, we propose a lightweight low-rank PINNs containing only hundreds of model parameters and an associated hypernetwork-based meta-learning algorithm, which allows efficient approximation of solutions of PDEs for varying ranges of PDE input parameters. Moreover, we show that the proposed method is effective in overcoming a challenging issue, known as "failure modes" of PINNs.
Neural network scoring for efficient computing
Authors: Hugo Waltsburger, Erwan Libessart, Chengfang Ren, Anthony Kolar, Regis Guinvarc'h
Date: 2023-10-14 00:00:00
Tasks: CPU, GPU, Miscellaneous

Much work has been dedicated to estimating and optimizing workloads in high-performance computing (HPC) and deep learning. However, researchers have typically relied on few metrics to assess the efficiency of those techniques. Most notably, the accuracy, the loss of the prediction, and the computational time with regard to GPUs or/and CPUs characteristics. It is rare to see figures for power consumption, partly due to the difficulty of obtaining accurate power readings. In this paper, we introduce a composite score that aims to characterize the trade-off between accuracy and power consumption measured during the inference of neural networks. For this purpose, we present a new open-source tool allowing researchers to consider more metrics: granular power consumption, but also RAM/CPU/GPU utilization, as well as storage, and network input/output (I/O). To our best knowledge, it is the first fit test for neural architectures on hardware architectures. This is made possible thanks to reproducible power efficiency measurements. We applied this procedure to state-of-the-art neural network architectures on miscellaneous hardware. One of the main applications and novelties is the measurement of algorithmic power efficiency. The objective is to allow researchers to grasp their algorithms' efficiencies better. This methodology was developed to explore trade-offs between energy usage and accuracy in neural networks. It is also useful when fitting hardware for a specific task or to compare two architectures more accurately, with architecture exploration in mind.
Graph Neural Network approaches for single-cell data: A recent overview
Authors: Konstantinos Lazaros, Dimitris E. Koumadorakis, Panagiotis Vlamos, Aristidis G. Vrahatis
Date: 2023-10-14 00:00:00
Tasks: Data Integration, Diversity, Graph Attention, Graph Neural Network, Imputation

Graph Neural Networks (GNN) are reshaping our understanding of biomedicine and diseases by revealing the deep connections among genes and cells. As both algorithmic and biomedical technologies have advanced significantly, we're entering a transformative phase of personalized medicine. While pioneering tools like Graph Attention Networks (GAT) and Graph Convolutional Neural Networks (Graph CNN) are advancing graph-based learning, the rise of single-cell sequencing techniques is reshaping our insights on cellular diversity and function. Numerous studies have combined GNNs with single-cell data, showing promising results. In this work, we highlight the GNN methodologies tailored for single-cell data over the recent years. We outline the diverse range of graph deep learning architectures that center on GAT methodologies. Furthermore, we underscore the several objectives of GNN strategies in single-cell data contexts, ranging from cell-type annotation, data integration and imputation, gene regulatory network reconstruction, clustering and many others. This review anticipates a future where GNNs become central to single-cell analysis efforts, particularly as vast omics datasets are continuously generated and the interconnectedness of cells and genes enhances our depth of knowledge in biomedicine.
Reduced Policy Optimization for Continuous Control with Hard Constraints
Authors: Shutong Ding, Jingya Wang, Yali Du, Ye Shi
Date: 2023-10-14 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: continuous-control, Continuous Control, Reinforcement Learning (RL)

Recent advances in constrained reinforcement learning (RL) have endowed reinforcement learning with certain safety guarantees. However, deploying existing constrained RL algorithms in continuous control tasks with general hard constraints remains challenging, particularly in those situations with non-convex hard constraints. Inspired by the generalized reduced gradient (GRG) algorithm, a classical constrained optimization technique, we propose a reduced policy optimization (RPO) algorithm that combines RL with GRG to address general hard constraints. RPO partitions actions into basic actions and nonbasic actions following the GRG method and outputs the basic actions via a policy network. Subsequently, RPO calculates the nonbasic actions by solving equations based on equality constraints using the obtained basic actions. The policy network is then updated by implicitly differentiating nonbasic actions with respect to basic actions. Additionally, we introduce an action projection procedure based on the reduced gradient and apply a modified Lagrangian relaxation technique to ensure inequality constraints are satisfied. To the best of our knowledge, RPO is the first attempt that introduces GRG to RL as a way of efficiently handling both equality and inequality hard constraints. It is worth noting that there is currently a lack of RL environments with complex hard constraints, which motivates us to develop three new benchmarks: two robotics manipulation tasks and a smart grid operation control task. With these benchmarks, RPO achieves better performance than previous constrained RL algorithms in terms of both cumulative reward and constraint violation. We believe RPO, along with the new benchmarks, will open up new opportunities for applying RL to real-world problems with complex constraints.
Causality and Independence Enhancement for Biased Node Classification
Authors: Guoxin Chen, Yongqing Wang, Fangda Guo, Qinglang Guo, Jiangli Shao, HuaWei Shen, Xueqi Cheng
Date: 2023-10-14 00:00:00
Tasks: Classification, Node Classification, Selection bias

Most existing methods that address out-of-distribution (OOD) generalization for node classification on graphs primarily focus on a specific type of data biases, such as label selection bias or structural bias. However, anticipating the type of bias in advance is extremely challenging, and designing models solely for one specific type may not necessarily improve overall generalization performance. Moreover, limited research has focused on the impact of mixed biases, which are more prevalent and demanding in real-world scenarios. To address these limitations, we propose a novel Causality and Independence Enhancement (CIE) framework, applicable to various graph neural networks (GNNs). Our approach estimates causal and spurious features at the node representation level and mitigates the influence of spurious correlations through the backdoor adjustment. Meanwhile, independence constraint is introduced to improve the discriminability and stability of causal and spurious features in complex biased environments. Essentially, CIE eliminates different types of data biases from a unified perspective, without the need to design separate methods for each bias as before. To evaluate the performance under specific types of data biases, mixed biases, and low-resource scenarios, we conducted comprehensive experiments on five publicly available datasets. Experimental results demonstrate that our approach CIE not only significantly enhances the performance of GNNs but outperforms state-of-the-art debiased node classification methods.
Machine Learning for Urban Air Quality Analytics: A Survey
Authors: Jindong Han, Weijia Zhang, Hao liu, Hui Xiong
Date: 2023-10-14 00:00:00
Tasks: Air Quality Inference, Survey

The increasing air pollution poses an urgent global concern with far-reaching consequences, such as premature mortality and reduced crop yield, which significantly impact various aspects of our daily lives. Accurate and timely analysis of air pollution is crucial for understanding its underlying mechanisms and implementing necessary precautions to mitigate potential socio-economic losses. Traditional analytical methodologies, such as atmospheric modeling, heavily rely on domain expertise and often make simplified assumptions that may not be applicable to complex air pollution problems. In contrast, Machine Learning (ML) models are able to capture the intrinsic physical and chemical rules by automatically learning from a large amount of historical observational data, showing great promise in various air quality analytical tasks. In this article, we present a comprehensive survey of ML-based air quality analytics, following a roadmap spanning from data acquisition to pre-processing, and encompassing various analytical tasks such as pollution pattern mining, air quality inference, and forecasting. Moreover, we offer a systematic categorization and summary of existing methodologies and applications, while also providing a list of publicly available air quality datasets to ease the research in this direction. Finally, we identify several promising future research directions. This survey can serve as a valuable resource for professionals seeking suitable solutions for their specific challenges and advancing their research at the cutting edge.
Federated Battery Diagnosis and Prognosis
Authors: Nur Banu Altinpulluk, Deniz Altinpulluk, Paritosh Ramanan, Noah Paulson, Feng Qiu, Susan Babinec, Murat Yildirim
Date: 2023-10-14 00:00:00
Tasks: Battery diagnosis, Management, Privacy Preserving, Prognosis

Battery diagnosis, prognosis and health management models play a critical role in the integration of battery systems in energy and mobility fields. However, large-scale deployment of these models is hindered by a myriad of challenges centered around data ownership, privacy, communication, and processing. State-of-the-art battery diagnosis and prognosis methods require centralized collection of data, which further aggravates these challenges. Here we propose a federated battery prognosis model, which distributes the processing of battery standard current-voltage-time-usage data in a privacy-preserving manner. Instead of exchanging raw standard current-voltage-time-usage data, our model communicates only the model parameters, thus reducing communication load and preserving data confidentiality. The proposed model offers a paradigm shift in battery health management through privacy-preserving distributed methods for battery data processing and remaining lifetime prediction.
Landslide Topology Uncovers Failure Movements
Authors: Kamal Rana, Kushanav Bhuyan, Joaquin Vicente Ferrer, Fabrice Cotton, Ugur Ozturk, Filippo Catani, Nishant Malik
Date: 2023-10-14 00:00:00

The death toll and monetary damages from landslides continue to rise despite advancements in predictive modeling. The predictive capability of these models is limited as landslide databases used in training and assessing the models often have crucial information missing, such as underlying failure types. Here, we present an approach for identifying failure types based on their movements, e.g., slides and flows by leveraging 3D landslide topology. We observe topological proxies reveal prevalent signatures of mass movement mechanics embedded in the landslide's morphology or shape, such as detecting coupled movement styles within complex landslides. We find identical failure types exhibit similar topological properties, and by using them as predictors, we can identify failure types in historic and event-specific landslide databases (including multi-temporal) from various geomorphological and climatic contexts such as Italy, the US Pacific Northwest region, Denmark, Turkey, and China with 80 to 94 % accuracy. To demonstrate the real-world application of the method, we implement it in two undocumented datasets from China and publicly release the datasets. These new insights can considerably improve the performance of landslide predictive models and impact assessments. Moreover, our work introduces a new paradigm for studying landslide shapes to understand underlying processes through the lens of landslide topology.
Multimodal Federated Learning in Healthcare: a Review
Authors: Jacob Thrasher, Alina Devkota, Prasiddha Siwakotai, Rohit Chivukula, Pranav Poudel, Chaunbo Hu, Binod Bhattarai, Prashnna Gyawali
Date: 2023-10-14 00:00:00
Tasks: Federated Learning

Recent advancements in multimodal machine learning have empowered the development of accurate and robust AI systems in the medical domain, especially within centralized database systems. Simultaneously, Federated Learning (FL) has progressed, providing a decentralized mechanism where data need not be consolidated, thereby enhancing the privacy and security of sensitive healthcare data. The integration of these two concepts supports the ongoing progress of multimodal learning in healthcare while ensuring the security and privacy of patient records within local data-holding agencies. This paper offers a concise overview of the significance of FL in healthcare and outlines the current state-of-the-art approaches to Multimodal Federated Learning (MMFL) within the healthcare domain. It comprehensively examines the existing challenges in the field, shedding light on the limitations of present models. Finally, the paper outlines potential directions for future advancements in the field, aiming to bridge the gap between cutting-edge AI technology and the imperative need for patient data privacy in healthcare applications.
Topology-guided Hypergraph Transformer Network: Unveiling Structural Insights for Improved Representation
Authors: Khaled Mohammed Saifuddin, Mehmet Emin Aktas, Esra Akbas
Date: 2023-10-14 00:00:00
Tasks: Graph Representation Learning, Node Classification, Representation Learning

Hypergraphs, with their capacity to depict high-order relationships, have emerged as a significant extension of traditional graphs. Although Graph Neural Networks (GNNs) have remarkable performance in graph representation learning, their extension to hypergraphs encounters challenges due to their intricate structures. Furthermore, current hypergraph transformers, a special variant of GNN, utilize semantic feature-based self-attention, ignoring topological attributes of nodes and hyperedges. To address these challenges, we propose a Topology-guided Hypergraph Transformer Network (THTN). In this model, we first formulate a hypergraph from a graph while retaining its structural essence to learn higher-order relations within the graph. Then, we design a simple yet effective structural and spatial encoding module to incorporate the topological and spatial information of the nodes into their representation. Further, we present a structure-aware self-attention mechanism that discovers the important nodes and hyperedges from both semantic and structural viewpoints. By leveraging these two modules, THTN crafts an improved node representation, capturing both local and global topological expressions. Extensive experiments conducted on node classification tasks demonstrate that the performance of the proposed model consistently exceeds that of the existing approaches.
Edge-InversionNet: Enabling Efficient Inference of InversionNet on Edge Devices
Authors: Zhepeng Wang, Isaacshubhanand Putla, Weiwen Jiang, Youzuo Lin
Date: 2023-10-14 00:00:00
Tasks: Geophysics

Seismic full waveform inversion (FWI) is a widely used technique in geophysics for inferring subsurface structures from seismic data. And InversionNet is one of the most successful data-driven machine learning models that is applied to seismic FWI. However, the high computing costs to run InversionNet have made it challenging to be efficiently deployed on edge devices that are usually resource-constrained. Therefore, we propose to employ the structured pruning algorithm to get a lightweight version of InversionNet, which can make an efficient inference on edge devices. And we also made a prototype with Raspberry Pi to run the lightweight InversionNet. Experimental results show that the pruned InversionNet can achieve up to 98.2 % reduction in computing resources with moderate model performance degradation.
Generative artificial intelligence for de novo protein design
Authors: Adam Winnifrith, Carlos Outeiral, Brian Hie
Date: 2023-10-15 00:00:00
Tasks: Protein Design

Engineering new molecules with desirable functions and properties has the potential to extend our ability to engineer proteins beyond what nature has so far evolved. Advances in the so-called "de novo" design problem have recently been brought forward by developments in artificial intelligence. Generative architectures, such as language models and diffusion processes, seem adept at generating novel, yet realistic proteins that display desirable properties and perform specified functions. State-of-the-art design protocols now achieve experimental success rates nearing 20%, thus widening the access to de novo designed proteins. Despite extensive progress, there are clear field-wide challenges, for example in determining the best in silico metrics to prioritise designs for experimental testing, and in designing proteins that can undergo large conformational changes or be regulated by post-translational modifications and other cellular processes. With an increase in the number of models being developed, this review provides a framework to understand how these tools fit into the overall process of de novo protein design. Throughout, we highlight the power of incorporating biochemical knowledge to improve performance and interpretability.