pwc-archive/papers-with-abstracts huggingface dataset:
Federated Incomplete Multi-View Clustering with Heterogeneous Graph Neural Networks
Authors: Xueming Yan, Ziqi Wang, Yaochu Jin
Date: 2024-06-12 00:00:00
Tasks: Clustering, Graph Neural Network, Incomplete multi-view clustering

Federated multi-view clustering offers the potential to develop a global clustering model using data distributed across multiple devices. However, current methods face challenges due to the absence of label information and the paramount importance of data privacy. A significant issue is the feature heterogeneity across multi-view data, which complicates the effective mining of complementary clustering information. Additionally, the inherent incompleteness of multi-view data in a distributed setting can further complicate the clustering process. To address these challenges, we introduce a federated incomplete multi-view clustering framework with heterogeneous graph neural networks (FIM-GNNs). In the proposed FIM-GNNs, autoencoders built on heterogeneous graph neural network models are employed for feature extraction of multi-view data at each client site. At the server level, heterogeneous features from overlapping samples of each client are aggregated into a global feature representation. Global pseudo-labels are generated at the server to enhance the handling of incomplete view data, where these labels serve as a guide for integrating and refining the clustering process across different data views. Comprehensive experiments have been conducted on public benchmark datasets to verify the performance of the proposed FIM-GNNs in comparison with state-of-the-art algorithms.
ExioML: Eco-economic dataset for Machine Learning in Global Sectoral Sustainability
Authors: Yanming Guo, Charles Guan, Jin Ma
Date: 2024-06-11 00:00:00

The Environmental Extended Multi-Regional Input-Output analysis is the predominant framework in Ecological Economics for assessing the environmental impact of economic activities. This paper introduces ExioML, the first Machine Learning benchmark dataset designed for sustainability analysis, aimed at lowering barriers and fostering collaboration between Machine Learning and Ecological Economics research. A crucial greenhouse gas emission regression task was conducted to evaluate sectoral sustainability and demonstrate the usability of the dataset. We compared the performance of traditional shallow models with deep learning models, utilizing a diverse Factor Accounting table and incorporating various categorical and numerical features. Our findings reveal that ExioML, with its high usability, enables deep and ensemble models to achieve low mean square errors, establishing a baseline for future Machine Learning research. Through ExioML, we aim to build a foundational dataset supporting various Machine Learning applications and promote climate actions and sustainable investment decisions.
Efficiently Deciding Algebraic Equivalence of Bow-Free Acyclic Path Diagrams
Authors: Thijs van Ommen
Date: 2024-06-10 00:00:00
Tasks: Causal Discovery

For causal discovery in the presence of latent confounders, constraints beyond conditional independences exist that can enable causal discovery algorithms to distinguish more pairs of graphs. Such constraints are not well-understood yet. In the setting of linear structural equation models without bows, we study algebraic constraints and argue that these provide the most fine-grained resolution achievable. We propose efficient algorithms that decide whether two graphs impose the same algebraic constraints, or whether the constraints imposed by one graph are a subset of those imposed by another graph.
Data-Free Generative Replay for Class-Incremental Learning on Imbalanced Data
Authors: Sohaib Younis, Bernhard Seeger
Date: 2024-06-07 00:00:00
Tasks: class-incremental learning, Class Incremental Learning, Continual Learning, image-classification, Image Classification, Incremental Learning, Knowledge Distillation

Continual learning is a challenging problem in machine learning, especially for image classification tasks with imbalanced datasets. It becomes even more challenging when it involves learning new classes incrementally. One method for incremental class learning, addressing dataset imbalance, is rehearsal using previously stored data. In rehearsal-based methods, access to previous data is required for either training the classifier or the generator, but it may not be feasible due to storage, legal, or data access constraints. Although there are many rehearsal-free alternatives for class incremental learning, such as parameter or loss regularization, knowledge distillation, and dynamic architectures, they do not consistently achieve good results, especially on imbalanced data. This paper proposes a new approach called Data-Free Generative Replay (DFGR) for class incremental learning, where the generator is trained without access to real data. In addition, DFGR also addresses dataset imbalance in continual learning of an image classifier. Instead of using training data, DFGR trains a generator using mean and variance statistics of batch-norm and feature maps derived from a pre-trained classification model. The results of our experiments demonstrate that DFGR performs significantly better than other data-free methods and reveal the performance impact of specific parameter settings. DFGR achieves up to 88.5% and 46.6% accuracy on MNIST and FashionMNIST datasets, respectively. Our code is available at https://github.com/2younis/DFGR
FlamePINN-1D: Physics-informed neural networks to solve forward and inverse problems of 1D laminar flames
Authors: Jiahao Wu, Su Zhang, Yuxin Wu, Guihua Zhang, Xin Li, Hai Zhang
Date: 2024-06-07 00:00:00
Tasks: Few-Shot Learning

Given the existence of various forward and inverse problems in combustion studies and applications that necessitate distinct methods for resolution, a framework to solve them in a unified way is critically needed. A promising approach is the integration of machine learning methods with governing equations of combustion systems, which exhibits superior generality and few-shot learning ability compared to purely data-driven methods. In this work, the FlamePINN-1D framework is proposed to solve the forward and inverse problems of 1D laminar flames based on physics-informed neural networks. Three cases with increasing complexity have been tested: Case 1 are freely-propagating premixed (FPP) flames with simplified physical models, while Case 2 and Case 3 are FPP and counterflow premixed (CFP) flames with detailed models, respectively. For forward problems, FlamePINN-1D aims to solve the flame fields and infer the unknown eigenvalues (such as laminar flame speeds) under the constraints of governing equations and boundary conditions. For inverse problems, FlamePINN-1D aims to reconstruct the continuous fields and infer the unknown parameters (such as transport and chemical kinetics parameters) from noisy sparse observations of the flame. Our results strongly validate these capabilities of FlamePINN-1D across various flames and working conditions. Compared to traditional methods, FlamePINN-1D is differentiable and mesh-free, exhibits no discretization errors, and is easier to implement for inverse problems. The inverse problem results also indicate the possibility of optimizing chemical mechanisms from measurements of laboratory 1D flames. Furthermore, some proposed strategies, such as hard constraints and thin-layer normalization, are proven to be essential for the robust learning of FlamePINN-1D. The code for this paper is partially available at https://github.com/CAME-THU/FlamePINN-1D.
RGFN: Synthesizable Molecular Generation Using GFlowNets
Authors: Michał Koziarski, Andrei Rekesh, Dmytro Shevchuk, Almer van der Sloot, Piotr Gaiński, Yoshua Bengio, Cheng-Hao Liu, Mike Tyers, Robert A. Batey
Date: 2024-06-01 00:00:00
Tasks: GPU

Generative models hold great promise for small molecule discovery, significantly increasing the size of search space compared to traditional in silico screening libraries. However, most existing machine learning methods for small molecule generation suffer from poor synthesizability of candidate compounds, making experimental validation difficult. In this paper we propose Reaction-GFlowNet (RGFN), an extension of the GFlowNet framework that operates directly in the space of chemical reactions, thereby allowing out-of-the-box synthesizability while maintaining comparable quality of generated candidates. We demonstrate that with the proposed set of reactions and building blocks, it is possible to obtain a search space of molecules orders of magnitude larger than existing screening libraries coupled with low cost of synthesis. We also show that the approach scales to very large fragment libraries, further increasing the number of potential molecules. We demonstrate the effectiveness of the proposed approach across a range of oracle models, including pretrained proxy models and GPU-accelerated docking.
Diffusion Models in $\textit{De Novo}$ Drug Design
Authors: Amira Alakhdar, Barnabas Poczos, Newell Washburn
Date: 2024-06-07 00:00:00
Tasks: Computational chemistry, Denoising, Drug Design, Drug Discovery, Molecular Docking

Diffusion models have emerged as powerful tools for molecular generation, particularly in the context of 3D molecular structures. Inspired by non-equilibrium statistical physics, these models can generate 3D molecular structures with specific properties or requirements crucial to drug discovery. Diffusion models were particularly successful at learning 3D molecular geometries' complex probability distributions and their corresponding chemical and physical properties through forward and reverse diffusion processes. This review focuses on the technical implementation of diffusion models tailored for 3D molecular generation. It compares the performance, evaluation methods, and implementation details of various diffusion models used for molecular generation tasks. We cover strategies for atom and bond representation, architectures of reverse diffusion denoising networks, and challenges associated with generating stable 3D molecular structures. This review also explores the applications of diffusion models in $\textit{de novo}$ drug design and related areas of computational chemistry, such as structure-based drug design, including target-specific molecular generation, molecular docking, and molecular dynamics of protein-ligand complexes. We also cover conditional generation on physical properties, conformation generation, and fragment-based drug design. By summarizing the state-of-the-art diffusion models for 3D molecular generation, this review sheds light on their role in advancing drug discovery as well as their current limitations.
Embedding-based Multimodal Learning on Pan-Squamous Cell Carcinomas for Improved Survival Outcomes
Authors: Asim Waqas, Aakash Tripathi, Paul Stewart, Mia Naeini, Matthew B. Schabath, Ghulam Rasool
Date: 2024-06-11 00:00:00
Tasks: Data Integration, Graph Neural Network, Survival Analysis, Survival Prediction

Cancer clinics capture disease data at various scales, from genetic to organ level. Current bioinformatic methods struggle to handle the heterogeneous nature of this data, especially with missing modalities. We propose PARADIGM, a Graph Neural Network (GNN) framework that learns from multimodal, heterogeneous datasets to improve clinical outcome prediction. PARADIGM generates embeddings from multi-resolution data using foundation models, aggregates them into patient-level representations, fuses them into a unified graph, and enhances performance for tasks like survival analysis. We train GNNs on pan-Squamous Cell Carcinomas and validate our approach on Moffitt Cancer Center lung SCC data. Multimodal GNN outperforms other models in patient survival prediction. Converging individual data modalities across varying scales provides a more insightful disease view. Our solution aims to understand the patient's circumstances comprehensively, offering insights on heterogeneous data integration and the benefits of converging maximum data views.
Predicting Cascading Failures with a Hyperparametric Diffusion Model
Authors: Bin Xiang, Bogdan Cautis, Xiaokui Xiao, Olga Mula, Dusit Niyato, Laks V. S. Lakshmanan
Date: 2024-06-12 00:00:00
Tasks: model

In this paper, we study cascading failures in power grids through the lens of information diffusion models. Similar to the spread of rumors or influence in an online social network, it has been observed that failures (outages) in a power grid can spread contagiously, driven by viral spread mechanisms. We employ a stochastic diffusion model that is Markovian (memoryless) and local (the activation of one node, i.e., transmission line, can only be caused by its neighbors). Our model integrates viral diffusion principles with physics-based concepts, by correlating the diffusion weights (contagion probabilities between transmission lines) with the hyperparametric Information Cascades (IC) model. We show that this diffusion model can be learned from traces of cascading failures, enabling accurate modeling and prediction of failure propagation. This approach facilitates actionable information through well-understood and efficient graph analysis methods and graph diffusion simulations. Furthermore, by leveraging the hyperparametric model, we can predict diffusion and mitigate the risks of cascading failures even in unseen grid configurations, whereas existing methods falter due to a lack of training data. Extensive experiments based on a benchmark power grid and simulations therein show that our approach effectively captures the failure diffusion phenomena and guides decisions to strengthen the grid, reducing the risk of large-scale cascading failures. Additionally, we characterize our model's sample complexity, improving upon the existing bound.
At the edge of a generative cultural precipice
Authors: Diego Porres, Alex Gomez-Villa
Date: 2024-04-30 00:00:00

Since NFTs and large generative models (such as DALLE2 and Stable Diffusion) have been publicly available, artists have seen their jobs threatened and stolen. While artists depend on sharing their art on online platforms such as Deviantart, Pixiv, and Artstation, many slowed down sharing their work or downright removed their past work therein, especially if these platforms fail to provide certain guarantees regarding the copyright of their uploaded work. Text-to-image (T2I) generative models are trained using human-produced content to better guide the style and themes they can produce. Still, if the trend continues where data found online is generated by a machine instead of a human, this will have vast repercussions in culture. Inspired by recent work in generative models, we wish to tell a cautionary tale and ask what will happen to the visual arts if generative models continue on the path to be (eventually) trained solely on generated content.
Central Limit Theorem for Bayesian Neural Network trained with Variational Inference
Authors: Arnaud Descours, Tom Huix, Arnaud Guillin, Manon Michel, Éric Moulines, Boris Nectoux
Date: 2024-06-10 00:00:00
Tasks: Variational Inference

In this paper, we rigorously derive Central Limit Theorems (CLT) for Bayesian two-layerneural networks in the infinite-width limit and trained by variational inference on a regression task. The different networks are trained via different maximization schemes of the regularized evidence lower bound: (i) the idealized case with exact estimation of a multiple Gaussian integral from the reparametrization trick, (ii) a minibatch scheme using Monte Carlo sampling, commonly known as Bayes-by-Backprop, and (iii) a computationally cheaper algorithm named Minimal VI. The latter was recently introduced by leveraging the information obtained at the level of the mean-field limit. Laws of large numbers are already rigorously proven for the three schemes that admits the same asymptotic limit. By deriving CLT, this work shows that the idealized and Bayes-by-Backprop schemes have similar fluctuation behavior, that is different from the Minimal VI one. Numerical experiments then illustrate that the Minimal VI scheme is still more efficient, in spite of bigger variances, thanks to its important gain in computational complexity.
ASI as the New God: Technocratic Theocracy
Authors: Tevfik Uyar
Date: 2024-03-23 00:00:00
Tasks: Attribute, Decision Making

As Artificial General Intelligence edges closer to reality, Artificial Superintelligence does too. This paper argues that ASI's unparalleled capabilities might lead people to attribute godlike infallibility to it, resulting in a cognitive bias toward unquestioning acceptance of its decisions. By drawing parallels between ASI and divine attributes such as omnipotence, omniscience, and omnipresence, this analysis highlights the risks of conflating technological advancement with moral and ethical superiority. Such dynamics could engender a technocratic theocracy, where decision-making is abdicated to ASI, undermining human agency and critical thinking.
Comparative Analysis of Deep Convolutional Neural Networks for Detecting Medical Image Deepfakes
Authors: Abdel Rahman Alsabbagh, Omar Al-Kadi
Date: 2024-01-08 00:00:00
Tasks: DeepFake Detection, Face Swapping, Specificity

Generative Adversarial Networks (GANs) have exhibited noteworthy advancements across various applications, including medical imaging. While numerous state-of-the-art Deep Convolutional Neural Network (DCNN) architectures are renowned for their proficient feature extraction, this paper investigates their efficacy in the context of medical image deepfake detection. The primary objective is to effectively distinguish real from tampered or manipulated medical images by employing a comprehensive evaluation of 13 state-of-the-art DCNNs. Performance is assessed across diverse evaluation metrics, encompassing considerations of time efficiency and computational resource requirements. Our findings reveal that ResNet50V2 excels in precision and specificity, whereas DenseNet169 is distinguished by its accuracy, recall, and F1-score. We investigate the specific scenarios in which one model would be more favorable than another. Additionally, MobileNetV3Large offers competitive performance, emerging as the swiftest among the considered DCNN models while maintaining a relatively small parameter count. We also assess the latent space separability quality across the examined DCNNs, showing superiority in both the DenseNet and EfficientNet model families and entailing a higher understanding of medical image deepfakes. The experimental analysis in this research contributes valuable insights to the field of deepfake image detection in the medical imaging domain.
Large Language Models as Planning Domain Generators
Authors: James Oswald, Kavitha Srinivas, Harsha Kokel, JunKyu Lee, Michael Katz, Shirin Sohrabi
Date: 2024-04-02 00:00:00

Developing domain models is one of the few remaining places that require manual human labor in AI planning. Thus, in order to make planning more accessible, it is desirable to automate the process of domain model generation. To this end, we investigate if large language models (LLMs) can be used to generate planning domain models from simple textual descriptions. Specifically, we introduce a framework for automated evaluation of LLM-generated domains by comparing the sets of plans for domain instances. Finally, we perform an empirical analysis of 7 large language models, including coding and chat models across 9 different planning domains, and under three classes of natural language domain descriptions. Our results indicate that LLMs, particularly those with high parameter counts, exhibit a moderate level of proficiency in generating correct planning domains from natural language descriptions. Our code is available at https://github.com/IBM/NL2PDDL.
Domain-specific ReAct for physics-integrated iterative modeling: A case study of LLM agents for gas path analysis of gas turbines
Authors: Tao Song, Yuwei Fan, Chenlong Feng, Keyu Song, Chao Liu, Dongxiang Jiang
Date: 2024-06-01 00:00:00

This study explores the application of large language models (LLMs) with callable tools in energy and power engineering domain, focusing on gas path analysis of gas turbines. We developed a dual-agent tool-calling process to integrate expert knowledge, predefined tools, and LLM reasoning. We evaluated various LLMs, including LLama3, Qwen1.5 and GPT. Smaller models struggled with tool usage and parameter extraction, while larger models demonstrated favorable capabilities. All models faced challenges with complex, multi-component problems. Based on the test results, we infer that LLMs with nearly 100 billion parameters could meet professional scenario requirements with fine-tuning and advanced prompt design. Continued development are likely to enhance their accuracy and effectiveness, paving the way for more robust AI-driven solutions.
Decision Mamba: Reinforcement Learning via Hybrid Selective Sequence Modeling
Authors: Sili Huang, Jifeng Hu, Zhejian Yang, Liwei Yang, Tao Luo, Hechang Chen, Lichao Sun, Bo Yang
Date: 2024-05-31 00:00:00
Tasks: D4RL, Mamba, reinforcement-learning, Reinforcement Learning, Reinforcement Learning (RL)

Recent works have shown the remarkable superiority of transformer models in reinforcement learning (RL), where the decision-making problem is formulated as sequential generation. Transformer-based agents could emerge with self-improvement in online environments by providing task contexts, such as multiple trajectories, called in-context RL. However, due to the quadratic computation complexity of attention in transformers, current in-context RL methods suffer from huge computational costs as the task horizon increases. In contrast, the Mamba model is renowned for its efficient ability to process long-term dependencies, which provides an opportunity for in-context RL to solve tasks that require long-term memory. To this end, we first implement Decision Mamba (DM) by replacing the backbone of Decision Transformer (DT). Then, we propose a Decision Mamba-Hybrid (DM-H) with the merits of transformers and Mamba in high-quality prediction and long-term memory. Specifically, DM-H first generates high-value sub-goals from long-term memory through the Mamba model. Then, we use sub-goals to prompt the transformer, establishing high-quality predictions. Experimental results demonstrate that DM-H achieves state-of-the-art in long and short-term tasks, such as D4RL, Grid World, and Tmaze benchmarks. Regarding efficiency, the online testing of DM-H in the long-term task is 28$\times$ times faster than the transformer-based baselines.
CRoSS: Diffusion Model Makes Controllable, Robust and Secure Image Steganography
Authors: Jiwen Yu, Xuanyu Zhang, Youmin Xu, Jian Zhang
Date: 2023-05-26 00:00:00
Proceeding: NeurIPS 2023 11
Tasks: Diversity, Image Steganography

Current image steganography techniques are mainly focused on cover-based methods, which commonly have the risk of leaking secret images and poor robustness against degraded container images. Inspired by recent developments in diffusion models, we discovered that two properties of diffusion models, the ability to achieve translation between two images without training, and robustness to noisy data, can be used to improve security and natural robustness in image steganography tasks. For the choice of diffusion model, we selected Stable Diffusion, a type of conditional diffusion model, and fully utilized the latest tools from open-source communities, such as LoRAs and ControlNets, to improve the controllability and diversity of container images. In summary, we propose a novel image steganography framework, named Controllable, Robust and Secure Image Steganography (CRoSS), which has significant advantages in controllability, robustness, and security compared to cover-based image steganography methods. These benefits are obtained without additional training. To our knowledge, this is the first work to introduce diffusion models to the field of image steganography. In the experimental section, we conducted detailed experiments to demonstrate the advantages of our proposed CRoSS framework in controllability, robustness, and security.