分子动力学模拟是科学的基石，允许从系统的热力学调查以分析复杂的分子相互作用。通常，为了创建扩展的分子轨迹，可以是计算昂贵的过程，例如，在运行$ ab-initio $ simulations时。因此，重复这样的计算以获得更准确的热力学或在由细粒度量子相互作用产生的动态中获得更高的分辨率可以是时间和计算的。在这项工作中，我们探讨了不同的机器学习（ML）方法，以提高在后处理步骤内按需的分子动力学轨迹的分辨率。作为概念证明，我们分析了神经杂物，哈密顿网络，经常性神经网络和LSTM等双向神经网络的表现，以及作为参考的单向变体，用于分子动力学模拟（这里是： MD17数据集）。我们发现Bi-LSTMS是表现最佳的模型;通过利用恒温轨迹的局部时对称，它们甚至可以学习远程相关性，并在分子复杂性上显示高稳健性。我们的模型可以达到轨迹插值中最多10美元^ {-4}的准确度，同时忠实地重建了几个无奈复杂的高频分子振动的全周期，使学习和参考轨迹之间的比较难以区分。该工作中报告的结果可以作为更大系统的基线服务（1），以及（2）用于建造更好的MD集成商。

Logic Mill is a scalable and openly accessible software system that identifies semantically similar documents within either one domain-specific corpus or multi-domain corpora. It uses advanced Natural Language Processing (NLP) techniques to generate numerical representations of documents. Currently it leverages a large pre-trained language model to generate these document representations. The system focuses on scientific publications and patent documents and contains more than 200 million documents. It is easily accessible via a simple Application Programming Interface (API) or via a web interface. Moreover, it is continuously being updated and can be extended to text corpora from other domains. We see this system as a general-purpose tool for future research applications in the social sciences and other domains.

This paper proposes a novel observer-based controller for Vertical Take-Off and Landing (VTOL) Unmanned Aerial Vehicle (UAV) designed to directly receive measurements from a Vision-Aided Inertial Navigation System (VA-INS) and produce the required thrust and rotational torque inputs. The VA-INS is composed of a vision unit (monocular or stereo camera) and a typical low-cost 6-axis Inertial Measurement Unit (IMU) equipped with an accelerometer and a gyroscope. A major benefit of this approach is its applicability for environments where the Global Positioning System (GPS) is inaccessible. The proposed VTOL-UAV observer utilizes IMU and feature measurements to accurately estimate attitude (orientation), gyroscope bias, position, and linear velocity. Ability to use VA-INS measurements directly makes the proposed observer design more computationally efficient as it obviates the need for attitude and position reconstruction. Once the motion components are estimated, the observer-based controller is used to control the VTOL-UAV attitude, angular velocity, position, and linear velocity guiding the vehicle along the desired trajectory in six degrees of freedom (6 DoF). The closed-loop estimation and the control errors of the observer-based controller are proven to be exponentially stable starting from almost any initial condition. To achieve global and unique VTOL-UAV representation in 6 DoF, the proposed approach is posed on the Lie Group and the design in unit-quaternion is presented. Although the proposed approach is described in a continuous form, the discrete version is provided and tested. Keywords: Vision-aided inertial navigation system, unmanned aerial vehicle, vertical take-off and landing, stochastic, noise, Robotics, control systems, air mobility, observer-based controller algorithm, landmark measurement, exponential stability.

Recent advances in upper limb prostheses have led to significant improvements in the number of movements provided by the robotic limb. However, the method for controlling multiple degrees of freedom via user-generated signals remains challenging. To address this issue, various machine learning controllers have been developed to better predict movement intent. As these controllers become more intelligent and take on more autonomy in the system, the traditional approach of representing the human-machine interface as a human controlling a tool becomes limiting. One possible approach to improve the understanding of these interfaces is to model them as collaborative, multi-agent systems through the lens of joint action. The field of joint action has been commonly applied to two human partners who are trying to work jointly together to achieve a task, such as singing or moving a table together, by effecting coordinated change in their shared environment. In this work, we compare different prosthesis controllers (proportional electromyography with sequential switching, pattern recognition, and adaptive switching) in terms of how they present the hallmarks of joint action. The results of the comparison lead to a new perspective for understanding how existing myoelectric systems relate to each other, along with recommendations for how to improve these systems by increasing the collaborative communication between each partner.

A "heart attack" or myocardial infarction (MI), occurs when an artery supplying blood to the heart is abruptly occluded. The "gold standard" method for imaging MI is Cardiovascular Magnetic Resonance Imaging (MRI), with intravenously administered gadolinium-based contrast (late gadolinium enhancement). However, no "gold standard" fully automated method for the quantification of MI exists. In this work, we propose an end-to-end fully automatic system (MyI-Net) for the detection and quantification of MI in MRI images. This has the potential to reduce the uncertainty due to the technical variability across labs and inherent problems of the data and labels. Our system consists of four processing stages designed to maintain the flow of information across scales. First, features from raw MRI images are generated using feature extractors built on ResNet and MoblieNet architectures. This is followed by the Atrous Spatial Pyramid Pooling (ASPP) to produce spatial information at different scales to preserve more image context. High-level features from ASPP and initial low-level features are concatenated at the third stage and then passed to the fourth stage where spatial information is recovered via up-sampling to produce final image segmentation output into: i) background, ii) heart muscle, iii) blood and iv) scar areas. New models were compared with state-of-art models and manual quantification. Our models showed favorable performance in global segmentation and scar tissue detection relative to state-of-the-art work, including a four-fold better performance in matching scar pixels to contours produced by clinicians.

Increasing popularity of deep-learning-powered applications raises the issue of vulnerability of neural networks to adversarial attacks. In other words, hardly perceptible changes in input data lead to the output error in neural network hindering their utilization in applications that involve decisions with security risks. A number of previous works have already thoroughly evaluated the most commonly used configuration - Convolutional Neural Networks (CNNs) against different types of adversarial attacks. Moreover, recent works demonstrated transferability of the some adversarial examples across different neural network models. This paper studied robustness of the new emerging models such as SpinalNet-based neural networks and Compact Convolutional Transformers (CCT) on image classification problem of CIFAR-10 dataset. Each architecture was tested against four White-box attacks and three Black-box attacks. Unlike VGG and SpinalNet models, attention-based CCT configuration demonstrated large span between strong robustness and vulnerability to adversarial examples. Eventually, the study of transferability between VGG, VGG-inspired SpinalNet and pretrained CCT 7/3x1 models was conducted. It was shown that despite high effectiveness of the attack on the certain individual model, this does not guarantee the transferability to other models.

Spectrum coexistence is essential for next generation (NextG) systems to share the spectrum with incumbent (primary) users and meet the growing demand for bandwidth. One example is the 3.5 GHz Citizens Broadband Radio Service (CBRS) band, where the 5G and beyond communication systems need to sense the spectrum and then access the channel in an opportunistic manner when the incumbent user (e.g., radar) is not transmitting. To that end, a high-fidelity classifier based on a deep neural network is needed for low misdetection (to protect incumbent users) and low false alarm (to achieve high throughput for NextG). In a dynamic wireless environment, the classifier can only be used for a limited period of time, i.e., coherence time. A portion of this period is used for learning to collect sensing results and train a classifier, and the rest is used for transmissions. In spectrum sharing systems, there is a well-known tradeoff between the sensing time and the transmission time. While increasing the sensing time can increase the spectrum sensing accuracy, there is less time left for data transmissions. In this paper, we present a generative adversarial network (GAN) approach to generate synthetic sensing results to augment the training data for the deep learning classifier so that the sensing time can be reduced (and thus the transmission time can be increased) while keeping high accuracy of the classifier. We consider both additive white Gaussian noise (AWGN) and Rayleigh channels, and show that this GAN-based approach can significantly improve both the protection of the high-priority user and the throughput of the NextG user (more in Rayleigh channels than AWGN channels).

Previous work has shown the potential of deep learning to predict renal obstruction using kidney ultrasound images. However, these image-based classifiers have been trained with the goal of single-visit inference in mind. We compare methods from video action recognition (i.e. convolutional pooling, LSTM, TSM) to adapt single-visit convolutional models to handle multiple visit inference. We demonstrate that incorporating images from a patient's past hospital visits provides only a small benefit for the prediction of obstructive hydronephrosis. Therefore, inclusion of prior ultrasounds is beneficial, but prediction based on the latest ultrasound is sufficient for patient risk stratification.

Automatic Speech Recognition (ASR) systems frequently use a search-based decoding strategy aiming to find the best attainable transcript by considering multiple candidates. One prominent speech recognition decoding heuristic is beam search, which seeks the transcript with the greatest likelihood computed using the predicted distribution. While showing substantial performance gains in various tasks, beam search loses some of its effectiveness when the predicted probabilities are highly confident, i.e., the predicted distribution is massed for a single or very few classes. We show that recently proposed Self-Supervised Learning (SSL)-based ASR models tend to yield exceptionally confident predictions that may hamper beam search from truly considering a diverse set of candidates. We perform a layer analysis to reveal and visualize how predictions evolve, and propose a decoding procedure that improves the performance of fine-tuned ASR models. Our proposed approach does not require further training beyond the original fine-tuning, nor additional model parameters. In fact, we find that our proposed method requires significantly less inference computation than current approaches. We propose aggregating the top M layers, potentially leveraging useful information encoded in intermediate layers, and relaxing model confidence. We demonstrate the effectiveness of our approach by conducting an empirical study on varying amounts of labeled resources and different model sizes, showing consistent improvements in particular when applied to low-resource scenarios.

Three main points: 1. Data Science (DS) will be increasingly important to heliophysics; 2. Methods of heliophysics science discovery will continually evolve, requiring the use of learning technologies [e.g., machine learning (ML)] that are applied rigorously and that are capable of supporting discovery; and 3. To grow with the pace of data, technology, and workforce changes, heliophysics requires a new approach to the representation of knowledge.