Miracle-dz/UniFAR-FTUs huggingface dataset:
Intramolecular London Dispersion Interactions in Single-Molecule Junctions

This work shows the first example of using intramolecular London dispersion interactions to control molecular geometry and quantum transport in single-molecule junctions. Flexible σ-bonded molecular junctions typically occupy straight-chain geometries due to steric effects. Here, we synthesize a series of thiomethyl-terminated oligo(dimethylsilmethylene)s that bear [CH2–Si(CH3)2]n repeat units, where all backbone dihedral states are sterically equivalent. Scanning tunneling microscopy break-junction (STM-BJ) measurements and theoretical calculations indicate that in the absence of a strong steric bias concerted intramolecular London dispersion interactions staple the carbosilane backbone into coiled conformations that remain intact even as the junction is stretched to its breakpoint. As these kinked conformations are highly resistive to electronic transport, we observe record-high conductance decay values on an experimental junction length basis (β = 1.86 ± 0.12 Å–1). These studies reveal the potential of using intramolecular London dispersion interactions to design single-molecule electronics.
CURE: Simulation-Augmented Auto-Tuning in Robotics

Robotic systems are typically composed of various subsystems, such as localization and navigation, each encompassing numerous configurable components (e.g., selecting different planning algorithms). Once an algorithm has been selected for a component, its associated configuration options must be set to the appropriate values. Configuration options across the system stack interact non-trivially. Finding optimal configurations for highly configurable robots to achieve desired performance poses a significant challenge due to the interactions between configuration options across software and hardware that result in an exponentially large and complex configuration space. These challenges are further compounded by the need for transferability between different environments and robotic platforms. Data efficient optimization algorithms (e.g., Bayesian optimization) have been increasingly employed to automate the tuning of configurable parameters in cyber-physical systems. However, such optimization algorithms converge at later stages, often after exhausting the allocated budget (e.g., optimization steps, allotted time) and lacking transferability. This paper proposes CURE -- a method that identifies causally relevant configuration options, enabling the optimization process to operate in a reduced search space, thereby enabling faster optimization of robot performance. CURE abstracts the causal relationships between various configuration options and robot performance objectives by learning a causal model in the source (a low-cost environment such as the Gazebo simulator) and applying the learned knowledge to perform optimization in the target (e.g., Turtlebot 3 physical robot). We demonstrate the effectiveness and transferability of CURE by conducting experiments that involve varying degrees of deployment changes in both physical robots and simulation.
Investigating and Controlling the Libration and Rotation Dynamics of Nanoparticles in an Optomechanical System

In optomechanical systems, the libration and rotation of nanoparticles offer profound insights for ultrasensitive torque measurement and macroscopic quantum superpositions. Achievements include transitioning libration to rotation up to 6 GHz and cooling libration to millikelvin temperatures. It is undoubted that the libration and rotation are respectively driven by restoring and constant optical torques. The transition mechanisms between these two states, however, demand further exploration. In this perspective, it is demonstrated in this manuscript that monitoring lateral-scattered light allows real-time observation of libration/rotation transitions and associated hysteresis as ellipticities of trapping laser fields vary. By calculating optical torques and solving the Langevin equation, transitions are linked to the balance between anisotropic-polarization-induced sinusoidal optical torques and constant ones, with absorption identified as the main contributor to constant torques. These findings enable direct weak torque sensing and precise nanoparticle control in rotational degrees, paving the way for studying quantum effects like nonadiabatic phase shifts and macroscopic quantum superpositions, thereby enriching quantum optomechanics research.
AdaBatchGrad: Combining Adaptive Batch Size and Adaptive Step Size

This paper presents a novel adaptation of the Stochastic Gradient Descent (SGD), termed AdaBatchGrad. This modification seamlessly integrates an adaptive step size with an adjustable batch size. An increase in batch size and a decrease in step size are well-known techniques to tighten the area of convergence of SGD and decrease its variance. A range of studies by R. Byrd and J. Nocedal introduced various testing techniques to assess the quality of mini-batch gradient approximations and choose the appropriate batch sizes at every step. Methods that utilized exact tests were observed to converge within $O(LR^2/\varepsilon)$ iterations. Conversely, inexact test implementations sometimes resulted in non-convergence and erratic performance. To address these challenges, AdaBatchGrad incorporates both adaptive batch and step sizes, enhancing the method's robustness and stability. For exact tests, our approach converges in $O(LR^2/\varepsilon)$ iterations, analogous to standard gradient descent. For inexact tests, it achieves convergence in $O(\max\lbrace LR^2/\varepsilon, \sigma^2 R^2/\varepsilon^2 \rbrace )$ iterations. This makes AdaBatchGrad markedly more robust and computationally efficient relative to prevailing methods. To substantiate the efficacy of our method, we experimentally show, how the introduction of adaptive step size and adaptive batch size gradually improves the performance of regular SGD. The results imply that AdaBatchGrad surpasses alternative methods, especially when applied to inexact tests.
AutoAugment Is What You Need: Enhancing Rule-based Augmentation Methods in Low-resource Regimes

Text data augmentation is a complex problem due to the discrete nature of sentences. Although rule-based augmentation methods are widely adopted in real-world applications because of their simplicity, they suffer from potential semantic damage. Previous researchers have suggested easy data augmentation with soft labels (softEDA), employing label smoothing to mitigate this problem. However, finding the best factor for each model and dataset is challenging; therefore, using softEDA in real-world applications is still difficult. In this paper, we propose adapting AutoAugment to solve this problem. The experimental results suggest that the proposed method can boost existing augmentation methods and that rule-based methods can enhance cutting-edge pretrained language models. We offer the source code.
A numerical study of the Bose-Einstein condensates in a double-well trap using finite differences

Bose-Einstein condensates in a double-well potential contain the essential ingredients to study many-body systems within a rich classical phase-space that includes an unstable point and a separatrix. Employing a selfconsistent finite difference method, we study some of their quantum properties and their dependency on the strength of the boson-boson interaction. We observe a deviation in the critical parameters associated with a behavior change in both the energy distribution and the eigenstates of the system. We also examine the trends of the nonclassicality via the Wigner function, the tunneling transmission coefficient, and the nonorthogonality of eigenstates associated with the nonlinearity aspects of the Gross-Pitaevskii equation.
Monetary Policy and the Gendered Labor Market Dynamics: Evidence from Developing Economies

Using a Taylor rule amended with official reserves movements, we derive country-specific monetary shocks and employ a local projections-estimator for tracking gender-disaggregated labor-market responses in 99 developing economies from 2009 to 2021. Results show that women experience more negative post-shock employment responses than men, contributing to a deepening of the gender gaps on the labor market. After the shock, women leave the labor market more so than men, which results in an apparently intact or even improved unemployment outcome for women. We find limited evidence of sector-specific reaction to interest rates. Additionally, we identify an intense worsening of women-s position on the labor market in high-growth environments as well under monetary policy tightening. Developing Asia and Latin America experience the most significant detrimental effects on women's employment, Africa exhibits a slower manifestation of the monetary shocks-impact and developing Europe shows the mildest effects.
Towards a Thermodynamical Deep-Learning-Vision-Based Flexible Robotic Cell for Circular Healthcare

The dependence on finite reserves of raw materials and the production of waste are two unsolved problems of the traditional linear economy. Healthcare, as a major sector of any nation, is currently facing them. Hence, in this paper, we report theoretical and practical advances of robotic reprocessing of small medical devices. Specifically, on the theory, we combine compartmental dynamical thermodynamics with the mechanics of robots to integrate robotics into a system-level perspective, and then, propose graph-based circularity indicators by leveraging our thermodynamic framework. Our thermodynamic framework is also a step forward in defining the theoretical foundations of circular material flow designs as it improves material flow analysis (MFA) by adding dynamical energy balances to the usual mass balances. On the practice, we report on the on-going design of a flexible robotic cell enabled by deep-learning vision for resources mapping and quantification, disassembly, and waste sorting of small medical devices.
Is Adversarial Training with Compressed Datasets Effective?

Dataset Condensation (DC) refers to the recent class of dataset compression methods that generate a smaller, synthetic, dataset from a larger dataset. This synthetic dataset retains the essential information of the original dataset, enabling models trained on it to achieve performance levels comparable to those trained on the full dataset. Most current DC methods have mainly concerned with achieving high test performance with limited data budget, and have not directly addressed the question of adversarial robustness. In this work, we investigate the impact of adversarial robustness on models trained with compressed datasets. We show that the compressed datasets obtained from DC methods are not effective in transferring adversarial robustness to models. As a solution to improve dataset compression efficiency and adversarial robustness simultaneously, we propose a novel robustness-aware dataset compression method based on finding the Minimal Finite Covering (MFC) of the dataset. The proposed method is (1) obtained by one-time computation and is applicable for any model, (2) more effective than DC methods when applying adversarial training over MFC, (3) provably robust by minimizing the generalized adversarial loss. Additionally, empirical evaluation on three datasets shows that the proposed method is able to achieve better robustness and performance trade-off compared to DC methods such as distribution matching.
A Spline Surface Model to Map Distribution of the Response to Selenium Supplementation of Merino Sheep in Northern New South Wales

Bovine blood samples collected in the National; Brucellosis Eradication Scheme were used to identify areas of selenium (se) insufficiency in northern NSW. This paper uses a spline surface model to predict spatial varaition in bovine blood Se concentration using the surveyed area, which was then used to predict and map areas of responsiveness of grazing Merino sheep to selenium supplementation.
CRIU - Checkpoint Restore in Userspace for computational simulations and scientific applications

Creating new materials, discovering new drugs, and simulating systems are essential processes for research and innovation and require substantial computational power. While many applications can be split into many smaller independent tasks, some cannot and may take hours or weeks to run to completion. To better manage those longer-running jobs, it would be desirable to stop them at any arbitrary point in time and later continue their computation on another compute resource; this is usually referred to as checkpointing. While some applications can manage checkpointing programmatically, it would be preferable if the batch scheduling system could do that independently. This paper evaluates the feasibility of using CRIU (Checkpoint Restore in Userspace), an open-source tool for the GNU/Linux environments, emphasizing the OSG's OSPool HTCondor setup. CRIU allows checkpointing the process state into a disk image and can deal with both open files and established network connections seamlessly. Furthermore, it can checkpoint traditional Linux processes and containerized workloads. The functionality seems adequate for many scenarios supported in the OSPool. However, some limitations prevent it from being usable in all circumstances.
LB-KBQA: Large-language-model and BERT based Knowledge-Based Question and Answering System

Generative Artificial Intelligence (AI), because of its emergent abilities, has empowered various fields, one typical of which is large language models (LLMs). One of the typical application fields of Generative AI is large language models (LLMs), and the natural language understanding capability of LLM is dramatically improved when compared with conventional AI-based methods. The natural language understanding capability has always been a barrier to the intent recognition performance of the Knowledge-Based-Question-and-Answer (KBQA) system, which arises from linguistic diversity and the newly appeared intent. Conventional AI-based methods for intent recognition can be divided into semantic parsing-based and model-based approaches. However, both of the methods suffer from limited resources in intent recognition. To address this issue, we propose a novel KBQA system based on a Large Language Model(LLM) and BERT (LB-KBQA). With the help of generative AI, our proposed method could detect newly appeared intent and acquire new knowledge. In experiments on financial domain question answering, our model has demonstrated superior effectiveness.
Quantifier Elimination for Normal Cone Computations

We present effective procedures to calculate regular normal cones and other related objects using quantifier elimination. This method of normal cone calculations is complementary to computing Lagrangians and it works best at points where the constraint qualifications fail and extra work for other methods becomes inevitable. This method also serves as a tool to calculate the regular co-derivative for semismooth* Newton methods. We list algorithms and their demonstrations of different use cases for this approach.
Federated Offline Reinforcement Learning: Collaborative Single-Policy Coverage Suffices

Offline reinforcement learning (RL), which seeks to learn an optimal policy using offline data, has garnered significant interest due to its potential in critical applications where online data collection is infeasible or expensive. This work explores the benefit of federated learning for offline RL, aiming at collaboratively leveraging offline datasets at multiple agents. Focusing on finite-horizon episodic tabular Markov decision processes (MDPs), we design FedLCB-Q, a variant of the popular model-free Q-learning algorithm tailored for federated offline RL. FedLCB-Q updates local Q-functions at agents with novel learning rate schedules and aggregates them at a central server using importance averaging and a carefully designed pessimistic penalty term. Our sample complexity analysis reveals that, with appropriately chosen parameters and synchronization schedules, FedLCB-Q achieves linear speedup in terms of the number of agents without requiring high-quality datasets at individual agents, as long as the local datasets collectively cover the state-action space visited by the optimal policy, highlighting the power of collaboration in the federated setting. In fact, the sample complexity almost matches that of the single-agent counterpart, as if all the data are stored at a central location, up to polynomial factors of the horizon length. Furthermore, FedLCB-Q is communication-efficient, where the number of communication rounds is only linear with respect to the horizon length up to logarithmic factors.
A computational approach to visual ecology with deep reinforcement learning

Animal vision is thought to optimize various objectives from metabolic efficiency to discrimination performance, yet its ultimate objective is to facilitate the survival of the animal within its ecological niche. However, modeling animal behavior in complex environments has been challenging. To study how environments shape and constrain visual processing, we developed a deep reinforcement learning framework in which an agent moves through a 3-d environment that it perceives through a vision model, where its only goal is to survive. Within this framework we developed a foraging task where the agent must gather food that sustains it, and avoid food that harms it. We first established that the complexity of the vision model required for survival on this task scaled with the variety and visual complexity of the food in the environment. Moreover, we showed that a recurrent network architecture was necessary to fully exploit complex vision models on the most visually demanding tasks. Finally, we showed how different network architectures learned distinct representations of the environment and task, and lead the agent to exhibit distinct behavioural strategies. In summary, this paper lays the foundation for a computational approach to visual ecology, provides extensive benchmarks for future work, and demonstrates how representations and behaviour emerge from an agent's drive for survival.
A Non-Intrusive Neural Quality Assessment Model for Surface Electromyography Signals

In practical scenarios involving the measurement of surface electromyography (sEMG) in muscles, particularly those areas near the heart, one of the primary sources of contamination is the presence of electrocardiogram (ECG) signals. To assess the quality of real-world sEMG data more effectively, this study proposes QASE-net, a new non-intrusive model that predicts the SNR of sEMG signals. QASE-net combines CNN-BLSTM with attention mechanisms and follows an end-to-end training strategy. Our experimental framework utilizes real-world sEMG and ECG data from two open-access databases, the Non-Invasive Adaptive Prosthetics Database and the MIT-BIH Normal Sinus Rhythm Database, respectively. The experimental results demonstrate the superiority of QASE-net over the previous assessment model, exhibiting significantly reduced prediction errors and notably higher linear correlations with the ground truth. These findings show the potential of QASE-net to substantially enhance the reliability and precision of sEMG quality assessment in practical applications.
Model-Based RL for Mean-Field Games is not Statistically Harder than Single-Agent RL

We study the sample complexity of reinforcement learning (RL) in Mean-Field Games (MFGs) with model-based function approximation that requires strategic exploration to find a Nash Equilibrium policy. We introduce the Partial Model-Based Eluder Dimension (P-MBED), a more effective notion to characterize the model class complexity. Notably, P-MBED measures the complexity of the single-agent model class converted from the given mean-field model class, and potentially, can be exponentially lower than the MBED proposed by \citet{huang2023statistical}. We contribute a model elimination algorithm featuring a novel exploration strategy and establish sample complexity results polynomial w.r. t. ~P-MBED. Crucially, our results reveal that, under the basic realizability and Lipschitz continuity assumptions, \emph{learning Nash Equilibrium in MFGs is no more statistically challenging than solving a logarithmic number of single-agent RL problems}. We further extend our results to Multi-Type MFGs, generalizing from conventional MFGs and involving multiple types of agents. This extension implies statistical tractability of a broader class of Markov Games through the efficacy of mean-field approximation. Finally, inspired by our theoretical algorithm, we present a heuristic approach with improved computational efficiency and empirically demonstrate its effectiveness.
FLARE: field line analysis and reconstruction for 3D plasma boundary modeling

The FLARE code is a magnetic mesh generator that is integrated within a suite of tools for the analysis of the magnetic geometry in toroidal fusion devices. A magnetic mesh is constructed from field line segments and permits fast reconstruction of field lines in 3D plasma boundary codes such as EMC3-EIRENE. Both intrinsically non-axisymmetric configurations (stellarators) and those with symmetry breaking perturbations of an axisymmetric equilibrium (tokamaks) are supported. The code itself is written in Modern Fortran with MPI support for parallel computing, and it incorporates object-oriented programming for the definition of the magnetic field and the material surface geometry. Extended derived types for a number of different magnetohydrodynamic (MHD) equilibrium and plasma response models are implemented. The core element of FLARE is a field line tracer with adaptive step-size control, and this is integrated into tools for the construction of Poincar\'e maps and invariant manifolds of X-points. A collection of high-level procedures that generate output files for visualization is build on top of that. The analysis modules are build with Python frontends that facilitate customization of tasks and/or scripting of parameter scans.
Real-World Robot Applications of Foundation Models: A Review

Recent developments in foundation models, like Large Language Models (LLMs) and Vision-Language Models (VLMs), trained on extensive data, facilitate flexible application across different tasks and modalities. Their impact spans various fields, including healthcare, education, and robotics. This paper provides an overview of the practical application of foundation models in real-world robotics, with a primary emphasis on the replacement of specific components within existing robot systems. The summary encompasses the perspective of input-output relationships in foundation models, as well as their role in perception, motion planning, and control within the field of robotics. This paper concludes with a discussion of future challenges and implications for practical robot applications.