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This work focuses on developing methods for approximating the solution operators of a class of parametric partial differential equations via neural operators. Neural operators have several challenges, including the issue of generating appropriate training data, cost-accuracy trade-offs, and nontrivial hyperparameter tuning. The unpredictability of the accuracy of neural operators impacts their applications in downstream problems of inference, optimization, and control. A framework based on the linear variational problem that gives the correction to the prediction furnished by neural operators is considered based on earlier work in JCP 486 (2023) 112104. The operator, called Residual-based Error Corrector Operator or simply Corrector Operator, associated with the corrector problem is analyzed further. Numerical results involving a nonlinear reaction-diffusion model in two dimensions with PCANet-type neural operators show almost two orders of increase in the accuracy of approximations when neural operators are corrected using the correction scheme. Further, topology optimization involving a nonlinear reaction-diffusion model is considered to highlight the limitations of neural operators and the efficacy of the correction scheme. Optimizers with neural operator surrogates are seen to make significant errors (as high as 80 percent). However, the errors are much lower (below 7 percent) when neural operators are corrected.

Recent advances in deep learning architectures for sequence modeling have not fully transferred to tasks handling time-series from electronic health records. In particular, in problems related to the Intensive Care Unit (ICU), the state-of-the-art remains to tackle sequence classification in a tabular manner with tree-based methods. Recent findings in deep learning for tabular data are now surpassing these classical methods by better handling the severe heterogeneity of data input features. Given the similar level of feature heterogeneity exhibited by ICU time-series and motivated by these findings, we explore these novel methods' impact on clinical sequence modeling tasks. By jointly using such advances in deep learning for tabular data, our primary objective is to underscore the importance of step-wise embeddings in time-series modeling, which remain unexplored in machine learning methods for clinical data. On a variety of clinically relevant tasks from two large-scale ICU datasets, MIMIC-III and HiRID, our work provides an exhaustive analysis of state-of-the-art methods for tabular time-series as time-step embedding models, showing overall performance improvement. In particular, we evidence the importance of feature grouping in clinical time-series, with significant performance gains when considering features within predefined semantic groups in the step-wise embedding module.

Determining, understanding, and predicting the so-called structure-property relation is an important task in many scientific disciplines, such as chemistry, biology, meteorology, physics, engineering, and materials science. Structure refers to the spatial distribution of, e.g., substances, material, or matter in general, while property is a resulting characteristic that usually depends in a non-trivial way on spatial details of the structure. Traditionally, forward simulations models have been used for such tasks. Recently, several machine learning algorithms have been applied in these scientific fields to enhance and accelerate simulation models or as surrogate models. In this work, we develop and investigate the applications of six machine learning techniques based on two different datasets from the domain of materials science: data from a two-dimensional Ising model for predicting the formation of magnetic domains and data representing the evolution of dual-phase microstructures from the Cahn-Hilliard model. We analyze the accuracy and robustness of all models and elucidate the reasons for the differences in their performances. The impact of including domain knowledge through tailored features is studied, and general recommendations based on the availability and quality of training data are derived from this.

Phase transitions, characterized by abrupt shifts between macroscopic patterns of organization, are ubiquitous in complex systems. Despite considerable research in the physical and natural sciences, the empirical study of this phenomenon in societal systems is relatively underdeveloped. The goal of this study is to explore whether the dynamics of collective civil unrest can be plausibly characterized as a sequence of recurrent phase shifts, with each phase having measurable and identifiable latent characteristics. Building on previous efforts to characterize civil unrest as a self-organized critical system, we introduce a macro-level statistical model of civil unrest and evaluate its plausibility using a comprehensive dataset of civil unrest events in 170 countries from 1946 to 2017. Our findings demonstrate that the macro-level phase model effectively captures the characteristics of civil unrest data from diverse countries globally and that universal mechanisms may underlie certain aspects of the dynamics of civil unrest. We also introduce a scale to quantify a country's long-term unrest per unit of time and show that civil unrest events tend to cluster geographically, with the magnitude of civil unrest concentrated in specific regions. Our approach has the potential to identify and measure phase transitions in various collective human phenomena beyond civil unrest, contributing to a better understanding of complex social systems.

Slip and crumple detection is essential for performing robust manipulation tasks with a robotic hand (RH) like remote surgery. It has been one of the challenging problems in the robotics manipulation community. In this work, we propose a technique based on machine learning (ML) based techniques to detect the slip, and crumple as well as the shape of an object that is currently held in the robotic hand. We proposed ML model will detect the slip, crumple, and shape using the force/torque exerted and the angular positions of the actuators present in the RH. The proposed model would be integrated into the loop of a robotic hand(RH) and haptic glove(HG). This would help us to reduce the latency in case of teleoperation

In the present work, a rate-dependent cohesive zone model for the fracture of polymeric interfaces is presented. Inverse calibration of parameters for such complex models through trial and error is computationally tedious due to the large number of parameters and the high computational cost associated. The obtained parameter values are often non-unique and the calibration inherits higher uncertainty when the available experimental data is limited. To alleviate these difficulties, a Bayesian calibration approach is used for the proposed rate-dependent cohesive zone model in this work. The proposed cohesive zone model accounts for both reversible elastic and irreversible rate-dependent separation sliding deformation at the interface. The viscous dissipation due to the irreversible opening at the interface is modeled using elastic-viscoplastic kinematics that incorporates the effects of strain rate. To quantify the uncertainty associated with the inverse parameter estimation, a modular Bayesian approach is employed to calibrate the unknown model parameters, accounting for the parameter uncertainty of the cohesive zone model. Further, to quantify the model uncertainties, such as incorrect assumptions or missing physics, a discrepancy function is introduced and it is approximated as a Gaussian process. The improvement in the model predictions following the introduction of a discrepancy function is demonstrated justifying the need for a discrepancy term. Finally, the overall uncertainty of the model is quantified in a predictive setting and the results are provided as confidence intervals. A sensitivity analysis is also performed to understand the effect of the variability of the inputs on the nature of the output.

Efficiently approximating the probability of system failure has gained increasing importance as expensive simulations begin to play a larger role in reliability quantification tasks in areas such as structural design, power grid design, and safety certification among others. This work derives credible intervals on the probability of failure for a simulation which we assume is a realizations of a Gaussian process. We connect these intervals to binary classification error and comment on their applicability to a broad class of iterative schemes proposed throughout the literature. A novel iterative sampling scheme is proposed which can suggest multiple samples per batch for simulations with parallel implementations. We empirically test our scalable, open-source implementation on a variety simulations including a Tsunami model where failure is quantified in terms of maximum wave hight.

Ensuring alignment, which refers to making models behave in accordance with human intentions [1,2], has become a critical task before deploying large language models (LLMs) in real-world applications. For instance, OpenAI devoted six months to iteratively aligning GPT-4 before its release [3]. However, a major challenge faced by practitioners is the lack of clear guidance on evaluating whether LLM outputs align with social norms, values, and regulations. This obstacle hinders systematic iteration and deployment of LLMs. To address this issue, this paper presents a comprehensive survey of key dimensions that are crucial to consider when assessing LLM trustworthiness. The survey covers seven major categories of LLM trustworthiness: reliability, safety, fairness, resistance to misuse, explainability and reasoning, adherence to social norms, and robustness. Each major category is further divided into several sub-categories, resulting in a total of 29 sub-categories. Additionally, a subset of 8 sub-categories is selected for further investigation, where corresponding measurement studies are designed and conducted on several widely-used LLMs. The measurement results indicate that, in general, more aligned models tend to perform better in terms of overall trustworthiness. However, the effectiveness of alignment varies across the different trustworthiness categories considered. This highlights the importance of conducting more fine-grained analyses, testing, and making continuous improvements on LLM alignment. By shedding light on these key dimensions of LLM trustworthiness, this paper aims to provide valuable insights and guidance to practitioners in the field. Understanding and addressing these concerns will be crucial in achieving reliable and ethically sound deployment of LLMs in various applications.

Graph clustering, which aims to divide the nodes in the graph into several distinct clusters, is a fundamental and challenging task. In recent years, deep graph clustering methods have been increasingly proposed and achieved promising performance. However, the corresponding survey paper is scarce and it is imminent to make a summary in this field. From this motivation, this paper makes the first comprehensive survey of deep graph clustering. Firstly, the detailed definition of deep graph clustering and the important baseline methods are introduced. Besides, the taxonomy of deep graph clustering methods is proposed based on four different criteria including graph type, network architecture, learning paradigm, and clustering method. In addition, through the careful analysis of the existing works, the challenges and opportunities from five perspectives are summarized. At last, the applications of deep graph clustering in four domains are presented. It is worth mentioning that a collection of state-of-the-art deep graph clustering methods including papers, codes, and datasets is available on GitHub. We hope this work will serve as a quick guide and help researchers to overcome challenges in this vibrant field.

Recently, graph neural networks have been gaining a lot of attention to simulate dynamical systems due to their inductive nature leading to zero-shot generalizability. Similarly, physics-informed inductive biases in deep-learning frameworks have been shown to give superior performance in learning the dynamics of physical systems. There is a growing volume of literature that attempts to combine these two approaches. Here, we evaluate the performance of thirteen different graph neural networks, namely, Hamiltonian and Lagrangian graph neural networks, graph neural ODE, and their variants with explicit constraints and different architectures. We briefly explain the theoretical formulation highlighting the similarities and differences in the inductive biases and graph architecture of these systems. We evaluate these models on spring, pendulum, gravitational, and 3D deformable solid systems to compare the performance in terms of rollout error, conserved quantities such as energy and momentum, and generalizability to unseen system sizes. Our study demonstrates that GNNs with additional inductive biases, such as explicit constraints and decoupling of kinetic and potential energies, exhibit significantly enhanced performance. Further, all the physics-informed GNNs exhibit zero-shot generalizability to system sizes an order of magnitude larger than the training system, thus providing a promising route to simulate large-scale realistic systems.