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In this letter, we systematically investigate the microscopic dynamics of collective vibrational excitations in simple liquids. The thermodynamic states of simple liquids are unified to the mean atomic free volume. Our results show that longitudinal acoustic collective vibrational excitations are always observed in simple liquids even when the liquids are viscous, in which the atomic free volume is larger than the cross point of the corresponding mean propagation length and the atomic diffusion limit. This is because some long-wavelength longitudinal acoustic collective vibrational excitations can still propagate in viscous liquids. However, transverse acoustic collective vibrational excitations in viscous liquids become localized since both short- and long-wavelength transverse acoustic collective vibrational excitations have propagation lengths smaller than the atomic diffusion limit. Therefore, transverse acoustic collective vibrational excitations may not be detected in simple liquids. The propagation length of macroscopic elastic and shear waves which are the mechanical response of long-wavelength longitudinal and transverse collective vibrational excitations, respectively, is further calculated to quickly determine the propagation-to-localization crossover of collective vibrational excitations in simple liquids. Our findings here advance the understanding of the microscopic dynamics of collective vibrational excitations in simple liquids.

Automated Machine Learning (AutoML) has simplified complex ML processes such as data pre-processing, model selection, and hyper-parameter searching. However, traditional AutoML frameworks focus solely on discriminative tasks, often falling short in tackling AutoML for generative models. Additionally, these frameworks lack interpretability and user engagement during the training process, primarily due to the absence of human-centered design. It leads to a lack of transparency in final decision-making and limited user control, potentially reducing trust and adoption of AutoML methods. To address these limitations, we introduce UniAutoML, a human-centered AutoML framework that leverages Large Language Models (LLMs) to unify AutoML for both discriminative (e.g., Transformers and CNNs for classification or regression tasks) and generative tasks (e.g., fine-tuning diffusion models or LLMs). The human-centered design of UniAutoML innovatively features a conversational user interface (CUI) that facilitates natural language interactions, providing users with real-time guidance, feedback, and progress updates for better interpretability. This design enhances transparency and user control throughout the AutoML training process, allowing users to seamlessly break down or modify the model being trained. To mitigate potential risks associated with LLM generated content, UniAutoML incorporates a safety guardline that filters inputs and censors outputs. We evaluated UniAutoML's performance and usability through experiments on eight diverse datasets and user studies involving 25 participants, demonstrating that UniAutoML not only enhances performance but also improves user control and trust. Our human-centered design bridges the gap between AutoML capabilities and user understanding, making ML more accessible to a broader audience.

Monolithic metal-organic frameworks (MOFs), which have a continuous structure composed of small primary MOF particles and amorphous networks, are demonstrated to possess larger pore volume and thus better larger gas uptake capacity compared to their powder forms. Here, we systematically investigated the water vapor adsorption kinetics in a prototypical MOF, i.e., MOF-801. Our results show that the total pore volume (average pore diameter) of the monolithic MOF-801 is 0.831 cm3/g (5.20 nm) which is much larger than that of powder MOF-801, i.e., 0.488 cm3/g (1.95 nm). Unexpectedly, we find that the water uptake capacity of monolithic MOF-801 is much lower than that of powder MOF-801 when the RH ranges from 10% to 90%. Our molecular dynamics simulations further demonstrate that the unexpected water uptake capacity of monolithic MOF-801 at RH of 10%~90% is caused by the water film formed by the capillary condensation in these mesopores of monolithic MOF-801. The water molecules can overcome the capillary force when the RH is higher than 90%, and then leads to the increase of the corresponding water uptake capacity of monolithic MOF-801. Our findings reveal the underlying mechanisms for water adsorption kinetics in both powder and monolithic MOFs, which could motivate and benefit the new passive cooling or water harvesting system design based on MOFs.

In the dynamic realms of machine learning and deep learning, the robustness and reliability of models are paramount, especially in critical real-world applications. A fundamental challenge in this sphere is managing Out-of-Distribution (OOD) samples, significantly increasing the risks of model misclassification and uncertainty. Our work addresses this challenge by enhancing the detection and management of OOD samples in neural networks. We introduce OOD-R (Out-of-Distribution-Rectified), a meticulously curated collection of open-source datasets with enhanced noise reduction properties. In-Distribution (ID) noise in existing OOD datasets can lead to inaccurate evaluation of detection algorithms. Recognizing this, OOD-R incorporates noise filtering technologies to refine the datasets, ensuring a more accurate and reliable evaluation of OOD detection algorithms. This approach not only improves the overall quality of data but also aids in better distinguishing between OOD and ID samples, resulting in up to a 2.5\% improvement in model accuracy and a minimum 3.2\% reduction in false positives. Furthermore, we present ActFun, an innovative method that fine-tunes the model's response to diverse inputs, thereby improving the stability of feature extraction and minimizing specificity issues. ActFun addresses the common problem of model overconfidence in OOD detection by strategically reducing the influence of hidden units, which enhances the model's capability to estimate OOD uncertainty more accurately. Implementing ActFun in the OOD-R dataset has led to significant performance enhancements, including an 18.42\% increase in AUROC of the GradNorm method and a 16.93\% decrease in FPR95 of the Energy method. Overall, our research not only advances the methodologies in OOD detection but also emphasizes the importance of dataset integrity for accurate algorithm evaluation.

Tuning the thermal transport properties of hybrid halide perovskites is critical for their applications in optoelectronics, thermoelectrics, and photovoltaics. Here, we demonstrate an effective strategy to modulate the thermal transport property of hybrid perovskites by halide alloying. A highly tunable thermal conductivity of mixed-halide hybrid perovskites is achieved due to halide-alloying and structural distortion. Our experimental measurements show that the room temperature thermal conductivity of MAPb(BrxI1-x)3 (x = 0-1) can be largely modulated from 0.27 W/mK (x = 0.5) to 0.47 W/mK (x = 1). Molecular dynamics simulations further demonstrate that the thermal conductivity reduction of hybrid halide perovskites results from the suppression of the mean free paths of the low-frequency acoustic and optical phonons. It is found that halide alloying and the induced structural distortion can largely increase the scatterings of optical and acoustic phonons, respectively. The confined diffusion of MA+ cations in the octahedra cage is found to act as an additional thermal transport channel in hybrid perovskites and can contribute around 10-20% of the total thermal conductivity. Our findings provide a strategy for tailoring the thermal transport in hybrid halide perovskites which may largely benefit their related applications.

As automation technologies advance, the need for compact and multi-modal sensors in robotic applications is growing. To address this demand, we introduce CompdVision, a novel sensor that employs a compound-eye imaging system to combine near-field 3D visual and tactile sensing within a compact form factor. CompdVision utilizes two types of vision units to address diverse sensing needs, eliminating the need for complex modality conversion. Stereo units with far-focus lenses can see through the transparent elastomer for depth estimation beyond the contact surface. Simultaneously, tactile units with near-focus lenses track the movement of markers embedded in the elastomer to obtain contact deformation. Experimental results validate the sensor's superior performance in 3D visual and tactile sensing, proving its capability for reliable external object depth estimation and precise measurement of tangential and normal contact forces. The dual modalities and compact design make the sensor a versatile tool for robotic manipulation., Comment: Accepted to IEEE/RSJ International Conference on Intelligent Robots and Systems (IROS) 2024

Learning generalized representations from limited training samples is crucial for applying deep neural networks in low-resource scenarios. Recently, methods based on Contrastive Language-Image Pre-training (CLIP) have exhibited promising performance in few-shot adaptation tasks. To avoid catastrophic forgetting and overfitting caused by few-shot fine-tuning, existing works usually freeze the parameters of CLIP pre-trained on large-scale datasets, overlooking the possibility that some parameters might not be suitable for downstream tasks. To this end, we revisit CLIP's visual encoder with a specific focus on its distinctive attention pooling layer, which performs a spatial weighted-sum of the dense feature maps. Given that dense feature maps contain meaningful semantic information, and different semantics hold varying importance for diverse downstream tasks (such as prioritizing semantics like ears and eyes in pet classification tasks rather than side mirrors), using the same weighted-sum operation for dense features across different few-shot tasks might not be appropriate. Hence, we propose fine-tuning the parameters of the attention pooling layer during the training process to encourage the model to focus on task-specific semantics. In the inference process, we perform residual blending between the features pooled by the fine-tuned and the original attention pooling layers to incorporate both the few-shot knowledge and the pre-trained CLIP's prior knowledge. We term this method as Semantic-Aware FinE-tuning (SAFE). SAFE is effective in enhancing the conventional few-shot CLIP and is compatible with the existing adapter approach (termed SAFE-A).

A new resolvent-based method is developed to predict the space-time properties of the flow field. To overcome the deterioration of the prediction accuracy with the increasing distance between the measurements and predictions in the Resolvent-Based Estimation (RBE), the newly proposed method utilizes the RBE to estimate the relative energy distribution near the wall rather than the absolute energy directly estimated from the measurements. Using this extra information from RBE, the new method modifies the energy distribution of the spatially uniform and uncorrelated forcing that drives the flow system by minimizing the norm of the cross-spectral density (CSD) tensor of the error matrix in the near-wall region in comparison with the RBE-estimated one, and therefore it is named as the Resolvent-informed White-noise-based Estimation (RWE) method. For validation, three time-resolved direct numerical simulation (DNS) datasets with the friction Reynolds numbers $Re_\tau = 180$, 550, and 950 are generated, with various locations of measurements ranging from the near-wall region ($y^+ = 40$) to the upper bound of the logarithmic region ($y/h \approx 0.2$) for the predictions. Besides the RWE, three existing methods, i.e., the RBE, the $\lambda$-model, and the White-noise-Based Estimation (WBE), are also included for the validation. The performance of the RBE and $\lambda$-model in predicting the energy spectra shows a strong dependence on the measurement locations. The newly proposed RWE shows a low sensitivity on $Re_{\tau}$ and the measurement locations, which may range from the near-wall region to the upper bound of the logarithmic region, and has a high accuracy in predicting the energy spectra., Comment: 42 pages, 24 figures, accepted by Journal of Fluid Mechanics

We propose a new method for measuring the spatial density distribution of the stellar halo of the Milky Way. Our method is based on a pairwise statistic of the distribution of stars on the sky, the angular two-point correlation function (ATPCF). The ATPCF utilizes two dimensional data of stars only and is therefore immune to the large uncertainties in the determination of distances to stars. We test our method using mock stellar data coming from various models including the single power-law (SPL) and the broken power-law (BPL) density profiles. We also test the influence of axisymmetric flattening factors using both constant and varying values. We find that the ATPCF is a powerful tool for recovering the spatial distributions of the stellar halos in our models. We apply our method to observational data from the type ab RR Lyrae catalog in the Catalina Survey Data Release 1. In the 3-parameter BPL model, we find that $s_{1}=2.46_{-0.20}^{+0.18}, s_{2}=3.99_{-1.33}^{+0.75}$ and $r_{0}=31.11_{-5.88}^{+7.61}$, which are in good agreement with previous results. We also find that introducing an extra parameter, the radially varying flattening factor, greatly improves our ability to model accurately the observed data distribution. This implies perhaps that the stellar halo of the Milky Way should be regarded as oblate., Comment: Accepted for publication in MNRAS

The ground state search of the Ising model can be used to solve many combinatorial optimization problems. Under the current computer architecture, an Ising ground state search algorithm suitable for hardware computing is necessary for solving practical problems. Inspired by the potential energy conversion of springs, we propose a point convolutional neural network algorithm for ground state search based on spring vibration model, called Spring-Ising Algorithm. Spring-Ising Algorithm regards the spin as a moving mass point connected to a spring and establish the equation of motion for all spins. Spring-Ising Algorithm can be mapped on the GPU or AI chips through the basic structure of the neural network for fast and efficient parallel computing. The algorithm has very productive results for solving the Ising model and has been test in the recognized test benchmark K2000. The algorithm introduces the concept of dynamic equilibrium to achieve a more detailed local search by dynamically adjusting the weight of the Ising model in the spring oscillation model. Finally, there is the simple hardware test speed evaluation. Spring-Ising Algorithm can provide the possibility to calculate the Ising model on a chip which focuses on accelerating neural network calculations., Comment: 15 pages, 6 figures

Many score-based active learning methods have been successfully applied to graph-structured data, aiming to reduce the number of labels and achieve better performance of graph neural networks based on predefined score functions. However, these algorithms struggle to learn policy distributions that are proportional to rewards and have limited exploration capabilities. In this paper, we innovatively formulate the graph active learning problem as a generative process, named GFlowGNN, which generates various samples through sequential actions with probabilities precisely proportional to a predefined reward function. Furthermore, we propose the concept of flow nodes and flow features to efficiently model graphs as flows based on generative flow networks, where the policy network is trained with specially designed rewards. Extensive experiments on real datasets show that the proposed approach has good exploration capability and transferability, outperforming various state-of-the-art methods.

Uncovering rationales behind predictions of graph neural networks (GNNs) has received increasing attention over the years. Existing literature mainly focus on selecting a subgraph, through combinatorial optimization, to provide faithful explanations. However, the exponential size of candidate subgraphs limits the applicability of state-of-the-art methods to large-scale GNNs. We enhance on this through a different approach: by proposing a generative structure -- GFlowNets-based GNN Explainer (GFlowExplainer), we turn the optimization problem into a step-by-step generative problem. Our GFlowExplainer aims to learn a policy that generates a distribution of subgraphs for which the probability of a subgraph is proportional to its' reward. The proposed approach eliminates the influence of node sequence and thus does not need any pre-training strategies. We also propose a new cut vertex matrix to efficiently explore parent states for GFlowNets structure, thus making our approach applicable in a large-scale setting. We conduct extensive experiments on both synthetic and real datasets, and both qualitative and quantitative results show the superiority of our GFlowExplainer., Comment: ICLR 2023

Improving interfacial thermal transport is crucial for heat dissipation in systems. Here, we design a strategy by utilizing the water adsorption-desorption process in porous metal-organic frameworks (MOFs) to tune the interfacial heat transfer. We observe a changeable thermal conductance across the solid/porous MOFs interfaces owing to the dense water channel formed by the adsorbed water molecules in MOFs. Our experimental results show that the interfacial thermal conductance of Au/Cu3(BTC)2 heterointerfaces is increased up to 7.1 folds by this strategy, where Cu3(BTC)2 is a typical porous MOF and usually referred to as HKUST-1. Our molecular dynamics simulations further show that the surface tension of Au layer will cause the adsorbed water molecules in HKUST-1 to gather at the interfacial region. The dense water channel formed at the interfacial region can activate the high-frequency lattice vibrations and act as an additional thermal pathway, and then enhance heat transfer across the interfaces significantly. Our findings provide a new concept for tailoring thermal transport at the solid/porous MOFs heterointerfaces which will largely benefit MOF-related applications.

Mediation analyses play important roles in making causal inference in biomedical research to examine causal pathways that may be mediated by one or more intermediate variables (i.e., mediators). Although mediation frameworks have been well established such as counterfactual-outcomes (i.e., potential-outcomes) models and traditional linear mediation models, little effort has been devoted to dealing with mediators with zero-inflated structures due to challenges associated with excessive zeros. We develop a novel mediation modeling approach to address zero-inflated mediators containing true zeros and false zeros. The new approach can decompose the total mediation effect into two components induced by zero-inflated structures: the first component is attributable to the change in the mediator on its numerical scale which is a sum of two causal pathways and the second component is attributable only to its binary change from zero to a non-zero status. An extensive simulation study is conducted to assess the performance and it shows that the proposed approach outperforms existing standard causal mediation analysis approaches. We also showcase the application of the proposed approach to a real study in comparison with a standard causal mediation analysis approach., Comment: Corresponding: zhigang.li@ufl.edu

We present a smoothed density-corrected $V_{\rm max}$ technique for building a random catalog for property-dependent galaxy clustering estimation. This approach is essentially based on the density-corrected $V_{\rm max}$ method of Cole(2011), with three improvements to the original method. To validate the improved method, we generate two sets of flux-limited samples from two independent mock catalogs with different $k+e$ corrections. By comparing the two-point correlation functions, our results demonstrate that the random catalog created by the smoothed density-corrected $V_{\rm max}$ approach provides a more accurate and precise measurement for both sets of mock samples than the commonly used $V_{\rm max}$ method and redshift shuffled method. For flux-limited samples and color-dependent subsamples, the accuracy for the projected correlation function is well constrained within $1\%$ on the scale $0.07 h^{-1}\rm Mpc - 30 h^{-1}\rm Mpc$. The accuracy of the redshift-space correlation function is less than $2\%$ as well. Currently, it is the only approach that holds promise for achieving the goal of high-accuracy clustering measures for next-generation surveys., Comment: 18 pages, 12 figures, corrected typos, published version. Comments welcome!

The human microbiome has an important role in determining health. Mediation analyses quantify the contribution of the microbiome in the causal path between exposure and disease; however, current mediation models cannot fully capture the high dimensional, correlated, and compositional nature of microbiome data and do not typically accommodate dichotomous outcomes. We propose a novel approach that uses inverse odds weighting to test for the mediating effect of the microbiome. We use simulation to demonstrate that our approach gains power for high dimensional mediators, and it is agnostic to the effect of interactions between the exposure and mediators. Our application to infant gut microbiome data from the New Hampshire Birth Cohort Study revealed a mediating effect of 6-week infant gut microbiome on the relationship between maternal prenatal antibiotic use during pregnancy and incidence of childhood allergy by 5 years of age.

The implementation of terahertz (THz) wafer-level metadevices is critical to advance the science for applications including (I) integrated focal plane array which can image for biology and (II) integrated narrowband absorbers for high spectral resolution THz spectroscopy. Substantial progress has been made in the development of THz metamaterials; however, a wafer-level low-stress THz metadevices platform remains a challenge. This paper experimentally demonstrates a substrate-free THz metadevices platform adopting engineered Si-rich and low-stress silicon nitride (SiNx) thin films, achieving an extensive THz transparency up to f = 2.5 THz. A new analytical model is first reported from the Lorentz model that can accurately predict spectral responses of metal insulator metal (MIM) metamaterial absorbers. The model is experimentally validated in the THz range and exploited for the first demonstration of a THz absorber, which exhibits performance approaching the predicted results. Our results show that the wafer-level SiNx platform will accelerate the development of large-scale, sophisticated substrate-free THz metadevices. The Lorentz model and its quadratic model will be a very practical method for designing THz metadevices.

In this paper, formation tracking for a multi-AUV system (MAS) using an improved adaptive sliding mode control method is studied in the Three Dimensional (3-D) underwater environment. Firstly, the kinematics model and the dynamic model of the AUVs are given as the Six Dimensions of Freedom (6-DOF) considered. Then, control law based on the mathematical model of the AUVs is proposed based on the improved sliding mode method. A second order sliding mode control method is adopted to eliminate the chatting phenomenon of the controller. Thirdly, considering the water flow in the underwater working environment of the AUVs, an adaptive module is added to the controller. With the adaptive approach, the finite disturbances caused by water flow could be handled with the controller. The proposed method achieves stability by substituting an adaptive continuous term for the switching term in the controller. At last, a robust sliding mode controller with continuous model predictive control strategy for the multi-AUV system is developed to achieve leader-follower formation tracking under the presence of bounded flow disturbances, and simulations are implemented to confirm the effectiveness of the proposed method.