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Inverse problems involving partial differential equations (PDEs) can be seen as discovering a mapping from measurement data to unknown quantities, often framed within an operator learning approach. However, existing methods typically rely on large amounts of labeled training data, which is impractical for most real-world applications. Moreover, these supervised models may fail to capture the underlying physical principles accurately. To address these limitations, we propose a novel architecture called Physics-Informed Deep Inverse Operator Networks (PI-DIONs), which can learn the solution operator of PDE-based inverse problems without labeled training data. We extend the stability estimates established in the inverse problem literature to the operator learning framework, thereby providing a robust theoretical foundation for our method. These estimates guarantee that the proposed model, trained on a finite sample and grid, generalizes effectively across the entire domain and function space. Extensive experiments are conducted to demonstrate that PI-DIONs can effectively and accurately learn the solution operators of the inverse problems without the need for labeled data.

The investigation of emerging non-toxic perovskite materials has been undertaken to advance the fabrication of environmentally sustainable lead-free perovskite solar cells. This study introduces a machine learning methodology aimed at predicting innovative halide perovskite materials that hold promise for use in photovoltaic applications. The seven newly predicted materials are as follows: CsMnCl$_4$, Rb$_3$Mn$_2$Cl$_9$, Rb$_4$MnCl$_6$, Rb$_3$MnCl$_5$, RbMn$_2$Cl$_7$, RbMn$_4$Cl$_9$, and CsIn$_2$Cl$_7$. The predicted compounds are first screened using a machine learning approach, and their validity is subsequently verified through density functional theory calculations. CsMnCl$_4$ is notable among them, displaying a bandgap of 1.37 eV, falling within the Shockley-Queisser limit, making it suitable for photovoltaic applications. Through the integration of machine learning and density functional theory, this study presents a methodology that is more effective and thorough for the discovery and design of materials.

Recent research in the field of graph neural network (GNN) has identified a critical issue known as "over-squashing," resulting from the bottleneck phenomenon in graph structures, which impedes the propagation of long-range information. Prior works have proposed a variety of graph rewiring concepts that aim at optimizing the spatial or spectral properties of graphs to promote the signal propagation. However, such approaches inevitably deteriorate the original graph topology, which may lead to a distortion of information flow. To address this, we introduce an expanded width-aware (PANDA) message passing, a new message passing paradigm where nodes with high centrality, a potential source of over-squashing, are selectively expanded in width to encapsulate the growing influx of signals from distant nodes. Experimental results show that our method outperforms existing rewiring methods, suggesting that selectively expanding the hidden state of nodes can be a compelling alternative to graph rewiring for addressing the over-squashing., Comment: Accepted at ICML 2024

In this study, to perform the robotic stroke motions following the shape of the human back similar to the stroke motions by humans, in contrast to the conventional robotic stroke motion with a linear trajectory, we propose a trajectory generation method for a robotic stroke motion following the shape of the human back. We confirmed that the accuracy of the method's trajectory was close to that of the actual stroking motion by a human. Furthermore, we conducted a subjective experiment to evaluate the psychological effects of the proposed stroke motion in contrast to those of the conventional stroke motion with a linear trajectory. The experimental results showed that the actual stroke motion following the shape of the human back tended to evoke more pleasant and active feelings than the conventional stroke motion., Comment: ICRA 2024 Workshop on Nursing Robotics

Graph-based collaborative filtering (CF) has emerged as a promising approach in recommendation systems. Despite its achievements, graph-based CF models face challenges due to data sparsity and negative sampling. In this paper, we propose a novel Stochastic sampling for i) COntrastive views and ii) hard NEgative samples (SCONE) to overcome these issues. By considering that they are both sampling tasks, we generate dynamic augmented views and diverse hard negative samples via our unified stochastic sampling framework based on score-based generative models. In our comprehensive evaluations with 6 benchmark datasets, our proposed SCONE significantly improves recommendation accuracy and robustness, and demonstrates the superiority of our approach over existing CF models. Furthermore, we prove the efficacy of user-item specific stochastic sampling for addressing the user sparsity and item popularity issues. The integration of the stochastic sampling and graph-based CF obtains the state-of-the-art in personalized recommendation systems, making significant strides in information-rich environments.

Differential equations are pivotal in modeling and understanding the dynamics of various systems, offering insights into their future states through parameter estimation fitted to time series data. In fields such as economy, politics, and biology, the observation data points in the time series are often independently obtained (i.e., Repeated Cross-Sectional (RCS) data). With RCS data, we found that traditional methods for parameter estimation in differential equations, such as using mean values of time trajectories or Gaussian Process-based trajectory generation, have limitations in estimating the shape of parameter distributions, often leading to a significant loss of data information. To address this issue, we introduce a novel method, Estimation of Parameter Distribution (EPD), providing accurate distribution of parameters without loss of data information. EPD operates in three main steps: generating synthetic time trajectories by randomly selecting observed values at each time point, estimating parameters of a differential equation that minimize the discrepancy between these trajectories and the true solution of the equation, and selecting the parameters depending on the scale of discrepancy. We then evaluated the performance of EPD across several models, including exponential growth, logistic population models, and target cell-limited models with delayed virus production, demonstrating its superiority in capturing the shape of parameter distributions. Furthermore, we applied EPD to real-world datasets, capturing various shapes of parameter distributions rather than a normal distribution. These results effectively address the heterogeneity within systems, marking a substantial progression in accurately modeling systems using RCS data., Comment: 16 pages, 10 figures

Scientific computing using deep learning has seen significant advancements in recent years. There has been growing interest in models that learn the operator from the parameters of a partial differential equation (PDE) to the corresponding solutions. Deep Operator Network (DeepONet) and Fourier Neural operator, among other models, have been designed with structures suitable for handling functions as inputs and outputs, enabling real-time predictions as surrogate models for solution operators. There has also been significant progress in the research on surrogate models based on graph neural networks (GNNs), specifically targeting the dynamics in time-dependent PDEs. In this paper, we propose GraphDeepONet, an autoregressive model based on GNNs, to effectively adapt DeepONet, which is well-known for successful operator learning. GraphDeepONet exhibits robust accuracy in predicting solutions compared to existing GNN-based PDE solver models. It maintains consistent performance even on irregular grids, leveraging the advantages inherited from DeepONet and enabling predictions on arbitrary grids. Additionally, unlike traditional DeepONet and its variants, GraphDeepONet enables time extrapolation for time-dependent PDE solutions. We also provide theoretical analysis of the universal approximation capability of GraphDeepONet in approximating continuous operators across arbitrary time intervals., Comment: 25 pages, 11 figures

The theory of two-sided matching has been extensively developed and applied to many real-life application domains. As the theory has been applied to increasingly diverse types of environments, researchers and practitioners have encountered various forms of distributional constraints. As a mechanism can handle a more general class of constraints, we can assign students more flexibly to colleges to increase students' welfare. However, it turns out that there exists a trade-off between students' welfare (efficiency) and fairness (which means no student has justified envy). Furthermore, this trade-off becomes sharper as the class of constraints becomes more general. The first contribution of this paper is to clarify the boundary on whether a strategyproof and fair mechanism can satisfy certain efficiency properties for each class of constraints. Our second contribution is to establish a weaker fairness requirement called envy-freeness up to $k$ peers (EF-$k$), which is inspired by a similar concept used in the fair division of indivisible items. EF-$k$ guarantees that each student has justified envy towards at most $k$ students. By varying $k$, EF-$k$ can represent different levels of fairness. We investigate theoretical properties associated with EF-$k$. Furthermore, we develop two contrasting strategyproof mechanisms that work for general hereditary constraints, i.e., one mechanism can guarantee a strong efficiency requirement, while the other can guarantee EF-$k$ for any fixed $k$. We evaluate the performance of these mechanisms through computer simulation., Comment: 11 pages

Contrastive learning (CL) has emerged as a promising technique for improving recommender systems, addressing the challenge of data sparsity by using self-supervised signals from raw data. Integration of CL with graph convolutional network (GCN)-based collaborative filterings (CFs) has been explored in recommender systems. However, current CL-based recommendation models heavily rely on low-pass filters and graph augmentations. In this paper, inspired by the reaction-diffusion equation, we propose a novel CL method for recommender systems called the reaction-diffusion graph contrastive learning model (RDGCL). We design our own GCN for CF based on the equations of diffusion, i.e., low-pass filter, and reaction, i.e., high-pass filter. Our proposed CL-based training occurs between reaction and diffusion-based embeddings, so there is no need for graph augmentations. Experimental evaluation on 5 benchmark datasets demonstrates that our proposed method outperforms state-of-the-art CL-based recommendation models. By enhancing recommendation accuracy and diversity, our method brings an advancement in CL for recommender systems., Comment: Jeongwhan Choi and Hyowon Wi are co-first authors with equal contributions

Fast and accurate predictions for complex physical dynamics are a significant challenge across various applications. Real-time prediction on resource-constrained hardware is even more crucial in real-world problems. The deep operator network (DeepONet) has recently been proposed as a framework for learning nonlinear mappings between function spaces. However, the DeepONet requires many parameters and has a high computational cost when learning operators, particularly those with complex (discontinuous or non-smooth) target functions. This study proposes HyperDeepONet, which uses the expressive power of the hypernetwork to enable the learning of a complex operator with a smaller set of parameters. The DeepONet and its variant models can be thought of as a method of injecting the input function information into the target function. From this perspective, these models can be viewed as a particular case of HyperDeepONet. We analyze the complexity of DeepONet and conclude that HyperDeepONet needs relatively lower complexity to obtain the desired accuracy for operator learning. HyperDeepONet successfully learned various operators with fewer computational resources compared to other benchmarks., Comment: 26 pages, 13 figures. Published as a conference paper at Eleventh International Conference on Learning Representations (ICLR 2023)