pwc-archive/papers-with-abstracts huggingface dataset:
PeRFlow: Piecewise Rectified Flow as Universal Plug-and-Play Accelerator
Authors: Hanshu Yan, Xingchao Liu, Jiachun Pan, Jun Hao Liew, Qiang Liu, Jiashi Feng
Date: 2024-05-13 00:00:00

We present Piecewise Rectified Flow (PeRFlow), a flow-based method for accelerating diffusion models. PeRFlow divides the sampling process of generative flows into several time windows and straightens the trajectories in each interval via the reflow operation, thereby approaching piecewise linear flows. PeRFlow achieves superior performance in a few-step generation. Moreover, through dedicated parameterizations, the PeRFlow models inherit knowledge from the pretrained diffusion models. Thus, the training converges fast and the obtained models show advantageous transfer ability, serving as universal plug-and-play accelerators that are compatible with various workflows based on the pre-trained diffusion models. Codes for training and inference are publicly released. https://github.com/magic-research/piecewise-rectified-flow
Towards Subgraph Isomorphism Counting with Graph Kernels
Authors: Xin Liu, Weiqi Wang, Jiaxin Bai, Yangqiu Song
Date: 2024-05-13 00:00:00
Tasks: Graph Classification, Representation Learning

Subgraph isomorphism counting is known as #P-complete and requires exponential time to find the accurate solution. Utilizing representation learning has been shown as a promising direction to represent substructures and approximate the solution. Graph kernels that implicitly capture the correlations among substructures in diverse graphs have exhibited great discriminative power in graph classification, so we pioneeringly investigate their potential in counting subgraph isomorphisms and further explore the augmentation of kernel capability through various variants, including polynomial and Gaussian kernels. Through comprehensive analysis, we enhance the graph kernels by incorporating neighborhood information. Finally, we present the results of extensive experiments to demonstrate the effectiveness of the enhanced graph kernels and discuss promising directions for future research.
Predictive Modeling of Flexible EHD Pumps using Kolmogorov-Arnold Networks
Authors: Yanhong Peng, Yuxin Wang, Fangchao Hu, Miao He, Zebing Mao, Xia Huang, Jun Ding
Date: 2024-05-13 00:00:00
Tasks: Kolmogorov-Arnold Networks

We present a novel approach to predicting the pressure and flow rate of flexible electrohydrodynamic pumps using the Kolmogorov-Arnold Network. Inspired by the Kolmogorov-Arnold representation theorem, KAN replaces fixed activation functions with learnable spline-based activation functions, enabling it to approximate complex nonlinear functions more effectively than traditional models like Multi-Layer Perceptron and Random Forest. We evaluated KAN on a dataset of flexible EHD pump parameters and compared its performance against RF, and MLP models. KAN achieved superior predictive accuracy, with Mean Squared Errors of 12.186 and 0.001 for pressure and flow rate predictions, respectively. The symbolic formulas extracted from KAN provided insights into the nonlinear relationships between input parameters and pump performance. These findings demonstrate that KAN offers exceptional accuracy and interpretability, making it a promising alternative for predictive modeling in electrohydrodynamic pumping.
Towards Marginal Fairness Sliced Wasserstein Barycenter
Authors: Khai Nguyen, Hai Nguyen, Nhat Ho
Date: 2024-05-13 00:00:00
Tasks: Fairness

The sliced Wasserstein barycenter (SWB) is a widely acknowledged method for efficiently generalizing the averaging operation within probability measure spaces. However, achieving marginal fairness SWB, ensuring approximately equal distances from the barycenter to marginals, remains unexplored. The uniform weighted SWB is not necessarily the optimal choice to obtain the desired marginal fairness barycenter due to the heterogeneous structure of marginals and the non-optimality of the optimization. As the first attempt to tackle the problem, we define the marginal fairness sliced Wasserstein barycenter (MFSWB) as a constrained SWB problem. Due to the computational disadvantages of the formal definition, we propose two hyperparameter-free and computationally tractable surrogate MFSWB problems that implicitly minimize the distances to marginals and encourage marginal fairness at the same time. To further improve the efficiency, we perform slicing distribution selection and obtain the third surrogate definition by introducing a new slicing distribution that focuses more on marginally unfair projecting directions. We discuss the relationship of the three proposed problems and their relationship to sliced multi-marginal Wasserstein distance. Finally, we conduct experiments on finding 3D point-clouds averaging, color harmonization, and training of sliced Wasserstein autoencoder with class-fairness representation to show the favorable performance of the proposed surrogate MFSWB problems.
Intrinsic Rewards for Exploration without Harm from Observational Noise: A Simulation Study Based on the Free Energy Principle
Authors: Theodore Jerome Tinker, Kenji Doya, Jun Tani
Date: 2024-05-13 00:00:00
Tasks: Efficient Exploration, Navigate, Reinforcement Learning (RL)

In Reinforcement Learning (RL), artificial agents are trained to maximize numerical rewards by performing tasks. Exploration is essential in RL because agents must discover information before exploiting it. Two rewards encouraging efficient exploration are the entropy of action policy and curiosity for information gain. Entropy is well-established in literature, promoting randomized action selection. Curiosity is defined in a broad variety of ways in literature, promoting discovery of novel experiences. One example, prediction error curiosity, rewards agents for discovering observations they cannot accurately predict. However, such agents may be distracted by unpredictable observational noises known as curiosity traps. Based on the Free Energy Principle (FEP), this paper proposes hidden state curiosity, which rewards agents by the KL divergence between the predictive prior and posterior probabilities of latent variables. We trained six types of agents to navigate mazes: baseline agents without rewards for entropy or curiosity, and agents rewarded for entropy and/or either prediction error curiosity or hidden state curiosity. We find entropy and curiosity result in efficient exploration, especially both employed together. Notably, agents with hidden state curiosity demonstrate resilience against curiosity traps, which hinder agents with prediction error curiosity. This suggests implementing the FEP may enhance the robustness and generalization of RL models, potentially aligning the learning processes of artificial and biological agents.
Boosting House Price Estimations with Multi-Head Gated Attention
Authors: Zakaria Abdellah Sellam, Cosimo Distante, Abdelmalik Taleb-Ahmed, Pier Luigi Mazzeo
Date: 2024-05-13 00:00:00
Tasks: Spatial Interpolation

Evaluating house prices is crucial for various stakeholders, including homeowners, investors, and policymakers. However, traditional spatial interpolation methods have limitations in capturing the complex spatial relationships that affect property values. To address these challenges, we have developed a new method called Multi-Head Gated Attention for spatial interpolation. Our approach builds upon attention-based interpolation models and incorporates multiple attention heads and gating mechanisms to capture spatial dependencies and contextual information better. Importantly, our model produces embeddings that reduce the dimensionality of the data, enabling simpler models like linear regression to outperform complex ensembling models. We conducted extensive experiments to compare our model with baseline methods and the original attention-based interpolation model. The results show a significant improvement in the accuracy of house price predictions, validating the effectiveness of our approach. This research advances the field of spatial interpolation and provides a robust tool for more precise house price evaluation. Our GitHub repository.contains the data and code for all datasets, which are available for researchers and practitioners interested in replicating or building upon our work.
An Effectiveness Study Across Baseline and Learning-based Force Estimation Methods on the da Vinci Research Kit Si System
Authors: Hao Yang, Ayberk Acar, Keshuai Xu, Anton Deguet, Peter Kazanzides, Jie Ying Wu
Date: 2024-05-13 00:00:00

Robot-assisted minimally invasive surgery, such as through the da Vinci systems, improves precision and patient outcomes. However, da Vinci systems prior to da Vinci 5, lacked direct force-sensing capabilities, forcing surgeons to operate without the haptic feedback they get through laparoscopy. Our prior work restored force sensing through machine learning-based force estimation for the da Vinci Research Kit (dVRK) Classic. This study extends our previous method to the newer dVRK system, the dVRK-Si. Additionally, we benchmark the performance of the learning-based algorithm against baseline methods (which make simplifying assumptions on the torque) to study how the two systems differ. Results show the learning-based method achieves an average root-mean-square-error (RMSE) of 5.21\%, for the dVRK-Si, which is comparable to the dVRK Classic. In both systems, the learning-based method outperforms baselines, but the difference is much larger in the dVRK-Si. Nonetheless, dVRK-Si force estimation accuracy lags behind the dVRK Classic, with RMSE 2 to 3 times higher. Further analysis reveals poor PID control in the dVRK-Si. We hypothesize that this is due to the lack of gravity compensation, as unlike the dVRK Classic, the dVRK-Si is not mechanically balanced. This study advances the understanding of learning-based force estimation and is the first work to characterize the dynamics of the new dVRK-Si system.
PLA-SGCN: Protein-Ligand Binding Affinity Prediction by Integrating Similar Pairs and Semi-supervised Graph Convolutional Network
Authors: Karim Abbasi, Parvin Razzaghi, Amin Ghareyazi, Hamid R. Rabiee
Date: 2024-05-13 00:00:00
Tasks: Prediction

The protein-ligand binding affinity (PLA) prediction goal is to predict whether or not the ligand could bind to a protein sequence. Recently, in PLA prediction, deep learning has received much attention. Two steps are involved in deep learning-based approaches: feature extraction and task prediction step. Many deep learning-based approaches concentrate on introducing new feature extraction networks or integrating auxiliary knowledge like protein-protein interaction networks or gene ontology knowledge. Then, a task prediction network is designed simply using some fully connected layers. This paper aims to integrate retrieved similar hard protein-ligand pairs in PLA prediction (i.e., task prediction step) using a semi-supervised graph convolutional network (GCN). Hard protein-ligand pairs are retrieved for each input query sample based on the manifold smoothness constraint. Then, a graph is learned automatically in which each node is a protein-ligand pair, and each edge represents the similarity between pairs. In other words, an end-to-end framework is proposed that simultaneously retrieves hard similar samples, learns protein-ligand descriptor, learns the graph topology of the input sample with retrieved similar hard samples (learn adjacency matrix), and learns a semi-supervised GCN to predict the binding affinity (as task predictor). The training step adjusts the parameter values, and in the inference step, the learned model is fine-tuned for each input sample. To evaluate the proposed approach, it is applied to the four well-known PDBbind, Davis, KIBA, and BindingDB datasets. The results show that the proposed method significantly performs better than the comparable approaches.
Reducing Spatial Discretization Error on Coarse CFD Simulations Using an OpenFOAM-Embedded Deep Learning Framework
Authors: Jesus Gonzalez-Sieiro, David Pardo, Vincenzo Nava, Victor M. Calo, Markus Towara
Date: 2024-05-13 00:00:00

We propose a method for reducing the spatial discretization error of coarse computational fluid dynamics (CFD) problems by enhancing the quality of low-resolution simulations using deep learning. We feed the model with fine-grid data after projecting it to the coarse-grid discretization. We substitute the default differencing scheme for the convection term by a feed-forward neural network that interpolates velocities from cell centers to face values to produce velocities that approximate the down-sampled fine-grid data well. The deep learning framework incorporates the open-source CFD code OpenFOAM, resulting in an end-to-end differentiable model. We automatically differentiate the CFD physics using a discrete adjoint code version. We present a fast communication method between TensorFlow (Python) and OpenFOAM (c++) that accelerates the training process. We applied the model to the flow past a square cylinder problem, reducing the error from 120% to 25% in the velocity for simulations inside the training distribution compared to the traditional solver using an x8 coarser mesh. For simulations outside the training distribution, the error reduction in the velocities was about 50%. The training is affordable in terms of time and data samples since the architecture exploits the local features of the physics.
Maximizing Information Gain in Privacy-Aware Active Learning of Email Anomalies
Authors: Mu-Huan Miles Chung, Sharon Li, Jaturong Kongmanee, Lu Wang, Yuhong Yang, Calvin Giang, Khilan Jerath, Abhay Raman, David Lie, Mark Chignell
Date: 2024-05-13 00:00:00
Tasks: Active Learning

Redacted emails satisfy most privacy requirements but they make it more difficult to detect anomalous emails that may be indicative of data exfiltration. In this paper we develop an enhanced method of Active Learning using an information gain maximizing heuristic, and we evaluate its effectiveness in a real world setting where only redacted versions of email could be labeled by human analysts due to privacy concerns. In the first case study we examined how Active Learning should be carried out. We found that model performance was best when a single highly skilled (in terms of the labelling task) analyst provided the labels. In the second case study we used confidence ratings to estimate the labeling uncertainty of analysts and then prioritized instances for labeling based on the expected information gain (the difference between model uncertainty and analyst uncertainty) that would be provided by labelling each instance. We found that the information maximization gain heuristic improved model performance over existing sampling methods for Active Learning. Based on the results obtained, we recommend that analysts should be screened, and possibly trained, prior to implementation of Active Learning in cybersecurity applications. We also recommend that the information gain maximizing sample method (based on expert confidence) should be used in early stages of Active Learning, providing that well-calibrated confidence can be obtained. We also note that the expertise of analysts should be assessed prior to Active Learning, as we found that analysts with lower labelling skill had poorly calibrated (over-) confidence in their labels.
Nonparametric Sparse Online Learning of the Koopman Operator
Authors: Boya Hou, Sina Sanjari, Nathan Dahlin, Alec Koppel, Subhonmesh Bose
Date: 2024-05-13 00:00:00
Tasks: Operator learning, Sparse Learning

The Koopman operator provides a powerful framework for representing the dynamics of general nonlinear dynamical systems. Data-driven techniques to learn the Koopman operator typically assume that the chosen function space is closed under system dynamics. In this paper, we study the Koopman operator via its action on the reproducing kernel Hilbert space (RKHS), and explore the mis-specified scenario where the dynamics may escape the chosen function space. We relate the Koopman operator to the conditional mean embeddings (CME) operator and then present an operator stochastic approximation algorithm to learn the Koopman operator iteratively with control over the complexity of the representation. We provide both asymptotic and finite-time last-iterate guarantees of the online sparse learning algorithm with trajectory-based sampling with an analysis that is substantially more involved than that for finite-dimensional stochastic approximation. Numerical examples confirm the effectiveness of the proposed algorithm.
Structured Reinforcement Learning for Incentivized Stochastic Covert Optimization
Authors: Adit Jain, Vikram Krishnamurthy
Date: 2024-05-13 00:00:00
Tasks: Distributed Optimization, Federated Learning, reinforcement-learning, Reinforcement Learning

This paper studies how a stochastic gradient algorithm (SG) can be controlled to hide the estimate of the local stationary point from an eavesdropper. Such problems are of significant interest in distributed optimization settings like federated learning and inventory management. A learner queries a stochastic oracle and incentivizes the oracle to obtain noisy gradient measurements and perform SG. The oracle probabilistically returns either a noisy gradient of the function} or a non-informative measurement, depending on the oracle state and incentive. The learner's query and incentive are visible to an eavesdropper who wishes to estimate the stationary point. This paper formulates the problem of the learner performing covert optimization by dynamically incentivizing the stochastic oracle and obfuscating the eavesdropper as a finite-horizon Markov decision process (MDP). Using conditions for interval-dominance on the cost and transition probability structure, we show that the optimal policy for the MDP has a monotone threshold structure. We propose searching for the optimal stationary policy with the threshold structure using a stochastic approximation algorithm and a multi-armed bandit approach. The effectiveness of our methods is numerically demonstrated on a covert federated learning hate-speech classification task.
Intrinsic Fairness-Accuracy Tradeoffs under Equalized Odds
Authors: Meiyu Zhong, Ravi Tandon
Date: 2024-05-12 00:00:00
Tasks: Fairness

With the growing adoption of machine learning (ML) systems in areas like law enforcement, criminal justice, finance, hiring, and admissions, it is increasingly critical to guarantee the fairness of decisions assisted by ML. In this paper, we study the tradeoff between fairness and accuracy under the statistical notion of equalized odds. We present a new upper bound on the accuracy (that holds for any classifier), as a function of the fairness budget. In addition, our bounds also exhibit dependence on the underlying statistics of the data, labels and the sensitive group attributes. We validate our theoretical upper bounds through empirical analysis on three real-world datasets: COMPAS, Adult, and Law School. Specifically, we compare our upper bound to the tradeoffs that are achieved by various existing fair classifiers in the literature. Our results show that achieving high accuracy subject to a low-bias could be fundamentally limited based on the statistical disparity across the groups.
Semantic Loss Functions for Neuro-Symbolic Structured Prediction
Authors: Kareem Ahmed, Stefano Teso, Paolo Morettin, Luca Di Liello, Pierfrancesco Ardino, Jacopo Gobbi, Yitao Liang, Eric Wang, Kai-Wei Chang, Andrea Passerini, Guy Van Den Broeck
Date: 2024-05-12 00:00:00
Tasks: Prediction, Structured Prediction

Structured output prediction problems are ubiquitous in machine learning. The prominent approach leverages neural networks as powerful feature extractors, otherwise assuming the independence of the outputs. These outputs, however, jointly encode an object, e.g. a path in a graph, and are therefore related through the structure underlying the output space. We discuss the semantic loss, which injects knowledge about such structure, defined symbolically, into training by minimizing the network's violation of such dependencies, steering the network towards predicting distributions satisfying the underlying structure. At the same time, it is agnostic to the arrangement of the symbols, and depends only on the semantics expressed thereby, while also enabling efficient end-to-end training and inference. We also discuss key improvements and applications of the semantic loss. One limitations of the semantic loss is that it does not exploit the association of every data point with certain features certifying its membership in a target class. We should therefore prefer minimum-entropy distributions over valid structures, which we obtain by additionally minimizing the neuro-symbolic entropy. We empirically demonstrate the benefits of this more refined formulation. Moreover, the semantic loss is designed to be modular and can be combined with both discriminative and generative neural models. This is illustrated by integrating it into generative adversarial networks, yielding constrained adversarial networks, a novel class of deep generative models able to efficiently synthesize complex objects obeying the structure of the underlying domain.
Forecasting with an N-dimensional Langevin Equation and a Neural-Ordinary Differential Equation
Authors: Antonio Malpica-Morales, Miguel A. Duran-Olivencia, Serafim Kalliadasis
Date: 2024-05-12 00:00:00
Tasks: Time Series

Accurate prediction of electricity day-ahead prices is essential in competitive electricity markets. Although stationary electricity-price forecasting techniques have received considerable attention, research on non-stationary methods is comparatively scarce, despite the common prevalence of non-stationary features in electricity markets. Specifically, existing non-stationary techniques will often aim to address individual non-stationary features in isolation, leaving aside the exploration of concurrent multiple non-stationary effects. Our overarching objective here is the formulation of a framework to systematically model and forecast non-stationary electricity-price time series, encompassing the broader scope of non-stationary behavior. For this purpose we develop a data-driven model that combines an N-dimensional Langevin equation (LE) with a neural-ordinary differential equation (NODE). The LE captures fine-grained details of the electricity-price behavior in stationary regimes but is inadequate for non-stationary conditions. To overcome this inherent limitation, we adopt a NODE approach to learn, and at the same time predict, the difference between the actual electricity-price time series and the simulated price trajectories generated by the LE. By learning this difference, the NODE reconstructs the non-stationary components of the time series that the LE is not able to capture. We exemplify the effectiveness of our framework using the Spanish electricity day-ahead market as a prototypical case study. Our findings reveal that the NODE nicely complements the LE, providing a comprehensive strategy to tackle both stationary and non-stationary electricity-price behavior. The framework's dependability and robustness is demonstrated through different non-stationary scenarios by comparing it against a range of basic naive methods.