pwc-archive/papers-with-abstracts huggingface dataset:
Diffusion priors for Bayesian 3D reconstruction from incomplete measurements
Authors: Julian L. Möbius, Michael Habeck
Date: 2024-12-19 00:00:00
Tasks: 3D Reconstruction

Many inverse problems are ill-posed and need to be complemented by prior information that restricts the class of admissible models. Bayesian approaches encode this information as prior distributions that impose generic properties on the model such as sparsity, non-negativity or smoothness. However, in case of complex structured models such as images, graphs or three-dimensional (3D) objects,generic prior distributions tend to favor models that differ largely from those observed in the real world. Here we explore the use of diffusion models as priors that are combined with experimental data within a Bayesian framework. We use 3D point clouds to represent 3D objects such as household items or biomolecular complexes formed from proteins and nucleic acids. We train diffusion models that generate coarse-grained 3D structures at a medium resolution and integrate these with incomplete and noisy experimental data. To demonstrate the power of our approach, we focus on the reconstruction of biomolecular assemblies from cryo-electron microscopy (cryo-EM) images, which is an important inverse problem in structural biology. We find that posterior sampling with diffusion model priors allows for 3D reconstruction from very sparse, low-resolution and partial observations.
Hierarchical Subspaces of Policies for Continual Offline Reinforcement Learning
Authors: Anthony Kobanda, Rémy Portelas, Odalric-Ambrym Maillard, Ludovic Denoyer
Date: 2024-12-19 00:00:00
Tasks: Continual Learning, MuJoCo, reinforcement-learning, Reinforcement Learning

In dynamic domains such as autonomous robotics and video game simulations, agents must continuously adapt to new tasks while retaining previously acquired skills. This ongoing process, known as Continual Reinforcement Learning, presents significant challenges, including the risk of forgetting past knowledge and the need for scalable solutions as the number of tasks increases. To address these issues, we introduce HIerarchical LOW-rank Subspaces of Policies (HILOW), a novel framework designed for continual learning in offline navigation settings. HILOW leverages hierarchical policy subspaces to enable flexible and efficient adaptation to new tasks while preserving existing knowledge. We demonstrate, through a careful experimental study, the effectiveness of our method in both classical MuJoCo maze environments and complex video game-like simulations, showcasing competitive performance and satisfying adaptability according to classical continual learning metrics, in particular regarding memory usage. Our work provides a promising framework for real-world applications where continuous learning from pre-collected data is essential.
Surrogate-assisted multi-objective design of complex multibody systems
Authors: Augustina C. Amakor, Manuel B. Berkemeier, Meike Wohlleben, Walter Sextro, Sebastian Peitz
Date: 2024-12-19 00:00:00
Tasks: Computational Efficiency

The optimization of large-scale multibody systems is a numerically challenging task, in particular when considering multiple conflicting criteria at the same time. In this situation, we need to approximate the Pareto set of optimal compromises, which is significantly more expensive than finding a single optimum in single-objective optimization. To prevent large costs, the usage of surrogate models, constructed from a small but informative number of expensive model evaluations, is a very popular and widely studied approach. The central challenge then is to ensure a high quality (that is, near-optimality) of the solutions that were obtained using the surrogate model, which can be hard to guarantee with a single pre-computed surrogate. We present a back-and-forth approach between surrogate modeling and multi-objective optimization to improve the quality of the obtained solutions. Using the example of an expensive-to-evaluate multibody system, we compare different strategies regarding multi-objective optimization, sampling and also surrogate modeling, to identify the most promising approach in terms of computational efficiency and solution quality.
Entropy Regularized Task Representation Learning for Offline Meta-Reinforcement Learning
Authors: Mohammadreza Nakhaei, Aidan Scannell, Joni Pajarinen
Date: 2024-12-19 00:00:00
Tasks: Meta Reinforcement Learning, MuJoCo, Representation Learning

Offline meta-reinforcement learning aims to equip agents with the ability to rapidly adapt to new tasks by training on data from a set of different tasks. Context-based approaches utilize a history of state-action-reward transitions -- referred to as the context -- to infer representations of the current task, and then condition the agent, i.e., the policy and value function, on the task representations. Intuitively, the better the task representations capture the underlying tasks, the better the agent can generalize to new tasks. Unfortunately, context-based approaches suffer from distribution mismatch, as the context in the offline data does not match the context at test time, limiting their ability to generalize to the test tasks. This leads to the task representations overfitting to the offline training data. Intuitively, the task representations should be independent of the behavior policy used to collect the offline data. To address this issue, we approximately minimize the mutual information between the distribution over the task representations and behavior policy by maximizing the entropy of behavior policy conditioned on the task representations. We validate our approach in MuJoCo environments, showing that compared to baselines, our task representations more faithfully represent the underlying tasks, leading to outperforming prior methods in both in-distribution and out-of-distribution tasks.
Extending TWIG: Zero-Shot Predictive Hyperparameter Selection for KGEs based on Graph Structure
Authors: Jeffrey Sardina, John D. Kelleher, Declan O'Sullivan
Date: 2024-12-19 00:00:00
Tasks: General Knowledge, Knowledge Graph Embeddings, Knowledge Graphs, Link Prediction

Knowledge Graphs (KGs) have seen increasing use across various domains -- from biomedicine and linguistics to general knowledge modelling. In order to facilitate the analysis of knowledge graphs, Knowledge Graph Embeddings (KGEs) have been developed to automatically analyse KGs and predict new facts based on the information in a KG, a task called "link prediction". Many existing studies have documented that the structure of a KG, KGE model components, and KGE hyperparameters can significantly change how well KGEs perform and what relationships they are able to learn. Recently, the Topologically-Weighted Intelligence Generation (TWIG) model has been proposed as a solution to modelling how each of these elements relate. In this work, we extend the previous research on TWIG and evaluate its ability to simulate the output of the KGE model ComplEx in the cross-KG setting. Our results are twofold. First, TWIG is able to summarise KGE performance on a wide range of hyperparameter settings and KGs being learned, suggesting that it represents a general knowledge of how to predict KGE performance from KG structure. Second, we show that TWIG can successfully predict hyperparameter performance on unseen KGs in the zero-shot setting. This second observation leads us to propose that, with additional research, optimal hyperparameter selection for KGE models could be determined in a pre-hoc manner using TWIG-like methods, rather than by using a full hyperparameter search.
Opportunities and limitations of explaining quantum machine learning
Authors: Elies Gil-Fuster, Jonas R. Naujoks, Grégoire Montavon, Thomas Wiegand, Wojciech Samek, Jens Eisert
Date: 2024-12-19 00:00:00
Tasks: Quantum Machine Learning

A common trait of many machine learning models is that it is often difficult to understand and explain what caused the model to produce the given output. While the explainability of neural networks has been an active field of research in the last years, comparably little is known for quantum machine learning models. Despite a few recent works analyzing some specific aspects of explainability, as of now there is no clear big picture perspective as to what can be expected from quantum learning models in terms of explainability. In this work, we address this issue by identifying promising research avenues in this direction and lining out the expected future results. We additionally propose two explanation methods designed specifically for quantum machine learning models, as first of their kind to the best of our knowledge. Next to our pre-view of the field, we compare both existing and novel methods to explain the predictions of quantum learning models. By studying explainability in quantum machine learning, we can contribute to the sustainable development of the field, preventing trust issues in the future.
Deep Learning Based Recalibration of SDSS and DESI BAO Alleviates Hubble and Clustering Tensions
Authors: Rahul Shah, Purba Mukherjee, Soumadeep Saha, Utpal Garain, Supratik Pal
Date: 2024-12-19 00:00:00
Tasks: Clustering

Conventional calibration of Baryon Acoustic Oscillations (BAO) data relies on estimation of the sound horizon at drag epoch $r_d$ from early universe observations by assuming a cosmological model. We present a recalibration of two independent BAO datasets, SDSS and DESI, by employing deep learning techniques for model-independent estimation of $r_d$, and explore the impacts on $\Lambda$CDM cosmological parameters. Significant reductions in both Hubble ($H_0$) and clustering ($S_8$) tensions are observed for both the recalibrated datasets. Moderate shifts in some other parameters hint towards further exploration of such data-driven approaches.
A parametric algorithm is optimal for non-parametric regression of smooth functions
Authors: Davide Maran, Marcello Restelli
Date: 2024-12-19 00:00:00
Tasks: regression

We address the regression problem for a general function $f:[-1,1]^d\to \mathbb R$ when the learner selects the training points $\{x_i\}_{i=1}^n$ to achieve a uniform error bound across the entire domain. In this setting, known historically as nonparametric regression, we aim to establish a sample complexity bound that depends solely on the function's degree of smoothness. Assuming periodicity at the domain boundaries, we introduce PADUA, an algorithm that, with high probability, provides performance guarantees optimal up to constant or logarithmic factors across all problem parameters. Notably, PADUA is the first parametric algorithm with optimal sample complexity for this setting. Due to this feature, we prove that, differently from the non-parametric state of the art, PADUA enjoys optimal space complexity in the prediction phase. To validate these results, we perform numerical experiments over functions coming from real audio data, where PADUA shows comparable performance to state-of-the-art methods, while requiring only a fraction of the computational time.
Active Inference and Human--Computer Interaction
Authors: Roderick Murray-Smith, John H. Williamson, Sebastian Stein
Date: 2024-12-19 00:00:00
Tasks: Diversity

Active Inference is a closed-loop computational theoretical basis for understanding behaviour, based on agents with internal probabilistic generative models that encode their beliefs about how hidden states in their environment cause their sensations. We review Active Inference and how it could be applied to model the human-computer interaction loop. Active Inference provides a coherent framework for managing generative models of humans, their environments, sensors and interface components. It informs off-line design and supports real-time, online adaptation. It provides model-based explanations for behaviours observed in HCI, and new tools to measure important concepts such as agency and engagement. We discuss how Active Inference offers a new basis for a theory of interaction in HCI, tools for design of modern, complex sensor-based systems, and integration of artificial intelligence technologies, enabling it to cope with diversity in human users and contexts. We discuss the practical challenges in implementing such Active Inference-based systems.
On the Use of Deep Learning Models for Semantic Clone Detection
Authors: Subroto Nag Pinku, Debajyoti Mondal, Chanchal K. Roy
Date: 2024-12-19 00:00:00
Tasks: Clone Detection, Deep Learning

Detecting and tracking code clones can ease various software development and maintenance tasks when changes in a code fragment should be propagated over all its copies. Several deep learning-based clone detection models have appeared in the literature for detecting syntactic and semantic clones, widely evaluated with the BigCloneBench dataset. However, class imbalance and the small number of semantic clones make BigCloneBench less ideal for interpreting model performance. Researchers also use other datasets such as GoogleCodeJam, OJClone, and SemanticCloneBench to understand model generalizability. To overcome the limitations of existing datasets, the GPT-assisted semantic and cross-language clone dataset GPTCloneBench has been released. However, how these models compare across datasets remains unclear. In this paper, we propose a multi-step evaluation approach for five state-of-the-art clone detection models leveraging existing benchmark datasets, including GPTCloneBench, and using mutation operators to study model ability. Specifically, we examine three highly-performing single-language models (ASTNN, GMN, CodeBERT) on BigCloneBench, SemanticCloneBench, and GPTCloneBench, testing their robustness with mutation operations. Additionally, we compare them against cross-language models (C4, CLCDSA) known for detecting semantic clones. While single-language models show high F1 scores for BigCloneBench, their performance on SemanticCloneBench varies (up to 20%). Interestingly, the cross-language model (C4) shows superior performance (around 7%) on SemanticCloneBench over other models and performs similarly on BigCloneBench and GPTCloneBench. On mutation-based datasets, C4 has more robust performance (less than 1% difference) compared to single-language models, which show high variability.
Training Graph Neural Networks Using Non-Robust Samples
Authors: Yongyu Wang
Date: 2024-12-19 00:00:00
Tasks: Adversarial Robustness, Graph Neural Network

Graph Neural Networks (GNNs) are a highly effective neural network architecture for processing graph -- structured data. Unlike traditional neural networks that rely solely on the features of the data as input, GNNs leverage both the graph structure, which represents the relationships between data points, and the feature matrix of the data to optimize their feature representation. This unique capability enables GNNs to achieve superior performance across various tasks. However, it also makes GNNs more susceptible to noise from both the graph structure and data features, which can significantly increase the training difficulty and degrade their performance. To address this issue, this paper proposes a novel method for selecting noise-sensitive training samples from the original training set to construct a smaller yet more effective training set for model training. These samples are used to help improve the model's ability to correctly process data in noisy environments. We have evaluated our approach on three of the most classical GNN models -- GCN, GAT, and GraphSAGE -- as well as three widely used benchmark datasets: Cora, Citeseer, and PubMed. Our experiments demonstrate that the proposed method can substantially boost the training of Graph Neural Networks compared to using randomly sampled training sets of the same size from the original training set and the larger original full training set.
Generative AI for Banks: Benchmarks and Algorithms for Synthetic Financial Transaction Data
Authors: Fabian Sven Karst, Sook-Yee Chong, Abigail A. Antenor, Enyu Lin, Mahei Manhai Li, Jan Marco Leimeister
Date: 2024-12-19 00:00:00

The banking sector faces challenges in using deep learning due to data sensitivity and regulatory constraints, but generative AI may offer a solution. Thus, this study identifies effective algorithms for generating synthetic financial transaction data and evaluates five leading models - Conditional Tabular Generative Adversarial Networks (CTGAN), DoppelGANger (DGAN), Wasserstein GAN, Financial Diffusion (FinDiff), and Tabular Variational AutoEncoders (TVAE) - across five criteria: fidelity, synthesis quality, efficiency, privacy, and graph structure. While none of the algorithms is able to replicate the real data's graph structure, each excels in specific areas: DGAN is ideal for privacy-sensitive tasks, FinDiff and TVAE excel in data replication and augmentation, and CTGAN achieves a balance across all five criteria, making it suitable for general applications with moderate privacy concerns. As a result, our findings offer valuable insights for choosing the most suitable algorithm.
FROC: Building Fair ROC from a Trained Classifier
Authors: Avyukta Manjunatha Vummintala, Shantanu Das, Sujit Gujar
Date: 2024-12-19 00:00:00
Tasks: Binary Classification, Fairness

This paper considers the problem of fair probabilistic binary classification with binary protected groups. The classifier assigns scores, and a practitioner predicts labels using a certain cut-off threshold based on the desired trade-off between false positives vs. false negatives. It derives these thresholds from the ROC of the classifier. The resultant classifier may be unfair to one of the two protected groups in the dataset. It is desirable that no matter what threshold the practitioner uses, the classifier should be fair to both the protected groups; that is, the $\mathcal{L}_p$ norm between FPRs and TPRs of both the protected groups should be at most $\varepsilon$. We call such fairness on ROCs of both the protected attributes $\varepsilon_p$-Equalized ROC. Given a classifier not satisfying $\varepsilon_1$-Equalized ROC, we aim to design a post-processing method to transform the given (potentially unfair) classifier's output (score) to a suitable randomized yet fair classifier. That is, the resultant classifier must satisfy $\varepsilon_1$-Equalized ROC. First, we introduce a threshold query model on the ROC curves for each protected group. The resulting classifier is bound to face a reduction in AUC. With the proposed query model, we provide a rigorous theoretical analysis of the minimal AUC loss to achieve $\varepsilon_1$-Equalized ROC. To achieve this, we design a linear time algorithm, namely \texttt{FROC}, to transform a given classifier's output to a probabilistic classifier that satisfies $\varepsilon_1$-Equalized ROC. We prove that under certain theoretical conditions, \texttt{FROC}\ achieves the theoretical optimal guarantees. We also study the performance of our \texttt{FROC}\ on multiple real-world datasets with many trained classifiers.
A Comprehensive Forecasting Framework based on Multi-Stage Hierarchical Forecasting Reconciliation and Adjustment
Authors: Zhengchao Yang, Mithun Ghosh, Anish Saha, Dong Xu, Konstantin Shmakov, Kuang-Chih Lee
Date: 2024-12-19 00:00:00
Tasks: Bayesian Optimization, Demand Forecasting, Time Series, Time Series Forecasting

Ads demand forecasting for Walmart's ad products plays a critical role in enabling effective resource planning, allocation, and management of ads performance. In this paper, we introduce a comprehensive demand forecasting system that tackles hierarchical time series forecasting in business settings. Though traditional hierarchical reconciliation methods ensure forecasting coherence, they often trade off accuracy for coherence especially at lower levels and fail to capture the seasonality unique to each time-series in the hierarchy. Thus, we propose a novel framework "Multi-Stage Hierarchical Forecasting Reconciliation and Adjustment (Multi-Stage HiFoReAd)" to address the challenges of preserving seasonality, ensuring coherence, and improving accuracy. Our system first utilizes diverse models, ensembled through Bayesian Optimization (BO), achieving base forecasts. The generated base forecasts are then passed into the Multi-Stage HiFoReAd framework. The initial stage refines the hierarchy using Top-Down forecasts and "harmonic alignment." The second stage aligns the higher levels' forecasts using MinTrace algorithm, following which the last two levels undergo "harmonic alignment" and "stratified scaling", to eventually achieve accurate and coherent forecasts across the whole hierarchy. Our experiments on Walmart's internal Ads-demand dataset and 3 other public datasets, each with 4 hierarchical levels, demonstrate that the average Absolute Percentage Error from the cross-validation sets improve from 3% to 40% across levels against BO-ensemble of models (LGBM, MSTL+ETS, Prophet) as well as from 1.2% to 92.9% against State-Of-The-Art models. In addition, the forecasts at all hierarchical levels are proved to be coherent. The proposed framework has been deployed and leveraged by Walmart's ads, sales and operations teams to track future demands, make informed decisions and plan resources.
Computing Gram Matrix for SMILES Strings using RDKFingerprint and Sinkhorn-Knopp Algorithm
Authors: Sarwan Ali, Haris Mansoor, Prakash Chourasia, Imdad Ullah Khan, Murray Patterson
Date: 2024-12-19 00:00:00
Tasks: Dimensionality Reduction, Drug Discovery

In molecular structure data, SMILES (Simplified Molecular Input Line Entry System) strings are used to analyze molecular structure design. Numerical feature representation of SMILES strings is a challenging task. This work proposes a kernel-based approach for encoding and analyzing molecular structures from SMILES strings. The proposed approach involves computing a kernel matrix using the Sinkhorn-Knopp algorithm while using kernel principal component analysis (PCA) for dimensionality reduction. The resulting low-dimensional embeddings are then used for classification and regression analysis. The kernel matrix is computed by converting the SMILES strings into molecular structures using the Morgan Fingerprint, which computes a fingerprint for each molecule. The distance matrix is computed using the pairwise kernels function. The Sinkhorn-Knopp algorithm is used to compute the final kernel matrix that satisfies the constraints of a probability distribution. This is achieved by iteratively adjusting the kernel matrix until the marginal distributions of the rows and columns match the desired marginal distributions. We provided a comprehensive empirical analysis of the proposed kernel method to evaluate its goodness with greater depth. The suggested method is assessed for drug subcategory prediction (classification task) and solubility AlogPS ``Aqueous solubility and Octanol/Water partition coefficient" (regression task) using the benchmark SMILES string dataset. The outcomes show the proposed method outperforms several baseline methods in terms of supervised analysis and has potential uses in molecular design and drug discovery. Overall, the suggested method is a promising avenue for kernel methods-based molecular structure analysis and design.