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Recently, visual grounding and multi-sensors setting have been incorporated into perception system for terrestrial autonomous driving systems and Unmanned Surface Vehicles (USVs), yet the high complexity of modern learning-based visual grounding model using multi-sensors prevents such model to be deployed on USVs in the real-life. To this end, we design a low-power multi-task model named NanoMVG for waterway embodied perception, guiding both camera and 4D millimeter-wave radar to locate specific object(s) through natural language. NanoMVG can perform both box-level and mask-level visual grounding tasks simultaneously. Compared to other visual grounding models, NanoMVG achieves highly competitive performance on the WaterVG dataset, particularly in harsh environments and boasts ultra-low power consumption for long endurance., Comment: 8 pages, 6 figures

Internet of Things (IoT) devices are deployed in the filed, there is an enormous amount of untapped potential in local computing on those IoT devices. Harnessing this potential for indoor localization, therefore, becomes an exciting research area. Conventionally, the training and deployment of indoor localization models are based on centralized servers with substantial computational resources. This centralized approach faces several challenges, including the database's inability to accommodate the dynamic and unpredictable nature of the indoor electromagnetic environment, the model retraining costs, and the susceptibility of centralized servers to security breaches. To mitigate these challenges we aim to amalgamate the offline and online phases of traditional indoor localization methods using a real-time-trainable and decentralized IoT indoor localization model based on Sparse Gaussian Process with Reduced-dimensional Inputs (SGP-RI), where the number and dimension of the input data are reduced through reference point and wireless access point filtering, respectively. The experimental results based on a multi-building and multi-floor static database as well as a single-building and single-floor dynamic database, demonstrate that the proposed SGP-RI model with less than half the training samples as inducing inputs can produce comparable localization performance to the standard Gaussian Process model with the whole training samples. The SGP-RI model enables the decentralization of indoor localization, facilitating its deployment to resource-constrained IoT devices, and thereby could provide enhanced security and privacy, reduced costs, and network dependency. Also, the model's capability of real-time training makes it possible to quickly adapt to the time-varying indoor electromagnetic environment., Comment: 10 pages, 4 figures, under review for journal publication

This letter illustrates the opinion of the molecular dynamics (MD) community on the need to adopt a new FAIR paradigm for the use of molecular simulations. It highlights the necessity of a collaborative effort to create, establish, and sustain a database that allows findability, accessibility, interoperability, and reusability of molecular dynamics simulation data. Such a development would democratize the field and significantly improve the impact of MD simulations on life science research. This will transform our working paradigm, pushing the field to a new frontier. We invite you to support our initiative at the MDDB community (https://mddbr.eu/community/)

Wi-Fi fingerprinting is widely applied for indoor localization due to the widespread availability of Wi-Fi devices. However, traditional methods are not ideal for multi-building and multi-floor environments due to the scalability issues. Therefore, more and more researchers have employed deep learning techniques to enable scalable indoor localization. This paper introduces a novel semi-supervised learning framework for neural networks based on wireless access point selection, noise injection, and Mean Teacher model, which leverages unlabeled fingerprints to enhance localization performance. The proposed framework can manage hybrid in/outsourcing and voluntarily contributed databases and continually expand the fingerprint database with newly submitted unlabeled fingerprints during service. The viability of the proposed framework was examined using two established deep-learning models with the UJIIndoorLoc database. The experimental results suggest that the proposed framework significantly improves localization performance compared to the supervised learning-based approach in terms of floor-level coordinate estimation using EvAAL metric. It shows enhancements up to 10.99% and 8.98% in the former scenario and 4.25% and 9.35% in the latter, respectively with additional studies highlight the importance of the essential components of the proposed framework., Comment: 12 pages, 10 figures, under preparation for a journal publication

In this paper, we present a new solution to the problem of large-scale multi-building and multi-floor indoor localization based on linked neural networks, where each neural network is dedicated to a sub-problem and trained under a hierarchical stage-wise training framework. When the measured data from sensors have a hierarchical representation as in multi-building and multi-floor indoor localization, it is important to exploit the hierarchical nature in data processing to provide a scalable solution. In this regard, the hierarchical stage-wise training framework extends the original stage-wise training framework to the case of multiple linked networks by training a lower-hierarchy network based on the prior knowledge gained from the training of higher-hierarchy networks. The experimental results with the publicly-available UJIIndoorLoc multi-building and multi-floor Wi-Fi RSSI fingerprint database demonstrate that the linked neural networks trained under the proposed hierarchical stage-wise training framework can achieve a three-dimensional localization error of 8.19 m, which, to the best of the authors' knowledge, is the most accurate result ever obtained for neural network-based models trained and evaluated with the full datasets of the UJIIndoorLoc database, and that, when applied to a model based on hierarchical convolutional neural networks, the proposed training framework can also significantly reduce the three-dimensional localization error from 11.78 m to 8.71 m., Comment: 9 pages, 5 figures, under review for journal publication

Embodied perception is essential for intelligent vehicles and robots in interactive environmental understanding. However, these advancements primarily focus on vision, with limited attention given to using 3D modeling sensors, restricting a comprehensive understanding of objects in response to prompts containing qualitative and quantitative queries. Recently, as a promising automotive sensor with affordable cost, 4D millimeter-wave radars provide denser point clouds than conventional radars and perceive both semantic and physical characteristics of objects, thereby enhancing the reliability of perception systems. To foster the development of natural language-driven context understanding in radar scenes for 3D visual grounding, we construct the first dataset, Talk2Radar, which bridges these two modalities for 3D Referring Expression Comprehension (REC). Talk2Radar contains 8,682 referring prompt samples with 20,558 referred objects. Moreover, we propose a novel model, T-RadarNet, for 3D REC on point clouds, achieving State-Of-The-Art (SOTA) performance on the Talk2Radar dataset compared to counterparts. Deformable-FPN and Gated Graph Fusion are meticulously designed for efficient point cloud feature modeling and cross-modal fusion between radar and text features, respectively. Comprehensive experiments provide deep insights into radar-based 3D REC. We release our project at https://github.com/GuanRunwei/Talk2Radar., Comment: 8 pages, 5 figures

In reality, images often exhibit multiple degradations, such as rain and fog at night (triple degradations). However, in many cases, individuals may not want to remove all degradations, for instance, a blurry lens revealing a beautiful snowy landscape (double degradations). In such scenarios, people may only desire to deblur. These situations and requirements shed light on a new challenge in image restoration, where a model must perceive and remove specific degradation types specified by human commands in images with multiple degradations. We term this task Referring Flexible Image Restoration (RFIR). To address this, we first construct a large-scale synthetic dataset called RFIR, comprising 153,423 samples with the degraded image, text prompt for specific degradation removal and restored image. RFIR consists of five basic degradation types: blur, rain, haze, low light and snow while six main sub-categories are included for varying degrees of degradation removal. To tackle the challenge, we propose a novel transformer-based multi-task model named TransRFIR, which simultaneously perceives degradation types in the degraded image and removes specific degradation upon text prompt. TransRFIR is based on two devised attention modules, Multi-Head Agent Self-Attention (MHASA) and Multi-Head Agent Cross Attention (MHACA), where MHASA and MHACA introduce the agent token and reach the linear complexity, achieving lower computation cost than vanilla self-attention and cross-attention and obtaining competitive performances. Our TransRFIR achieves state-of-the-art performances compared with other counterparts and is proven as an effective architecture for image restoration. We release our project at https://github.com/GuanRunwei/FIR-CP., Comment: 15 pages, 19 figures

The perception of waterways based on human intent is significant for autonomous navigation and operations of Unmanned Surface Vehicles (USVs) in water environments. Inspired by visual grounding, we introduce WaterVG, the first visual grounding dataset designed for USV-based waterway perception based on human prompts. WaterVG encompasses prompts describing multiple targets, with annotations at the instance level including bounding boxes and masks. Notably, WaterVG includes 11,568 samples with 34,987 referred targets, whose prompts integrates both visual and radar characteristics. The pattern of text-guided two sensors equips a finer granularity of text prompts with visual and radar features of referred targets. Moreover, we propose a low-power visual grounding model, Potamoi, which is a multi-task model with a well-designed Phased Heterogeneous Modality Fusion (PHMF) mode, including Adaptive Radar Weighting (ARW) and Multi-Head Slim Cross Attention (MHSCA). Exactly, ARW extracts required radar features to fuse with vision for prompt alignment. MHSCA is an efficient fusion module with a remarkably small parameter count and FLOPs, elegantly fusing scenario context captured by two sensors with linguistic features, which performs expressively on visual grounding tasks. Comprehensive experiments and evaluations have been conducted on WaterVG, where our Potamoi archives state-of-the-art performances compared with counterparts., Comment: 10 pages, 10 figures

Wi-Fi fingerprinting has emerged as the most popular approach to indoor localization. The use of ML algorithms has greatly improved the localization performance of Wi-Fi fingerprinting, but its success depends on the availability of fingerprint databases composed of a large number of RSSIs, the MAC addresses of access points, and the other measurement information. However, most fingerprint databases do not reflect well the time varying nature of electromagnetic interferences in complicated modern indoor environment. This could result in significant changes in statistical characteristics of training/validation and testing datasets, which are often constructed at different times, and even the characteristics of the testing datasets could be different from those of the data submitted by users during the operation of localization systems after their deployment. In this paper, we consider the implications of time-varying Wi-Fi fingerprints on indoor localization from a data-centric point of view and discuss the differences between static and dynamic databases. As a case study, we have constructed a dynamic database covering three floors of the IR building of XJTLU based on RSSI measurements, over 44 days, and investigated the differences between static and dynamic databases in terms of statistical characteristics and localization performance. The analyses based on variance calculations and Isolation Forest show the temporal shifts in RSSIs, which result in a noticeable trend of the increase in the localization error of a Gaussian process regression model with the maximum error of 6.65 m after 14 days of training without model adjustments. The results of the case study with the XJTLU dynamic database clearly demonstrate the limitations of static databases and the importance of the creation and adoption of dynamic databases for future indoor localization research and real-world deployment., Comment: 10 pages, 5 figures, Invited paper with Excellent Paper Award to be presented at ICAIIC 2024, Osaka, Japan, Feb. 19--22, 2023

Urban water-surface robust perception serves as the foundation for intelligent monitoring of aquatic environments and the autonomous navigation and operation of unmanned vessels, especially in the context of waterway safety. It is worth noting that current multi-sensor fusion and multi-task learning models consume substantial power and heavily rely on high-power GPUs for inference. This contributes to increased carbon emissions, a concern that runs counter to the prevailing emphasis on environmental preservation and the pursuit of sustainable, low-carbon urban environments. In light of these concerns, this paper concentrates on low-power, lightweight, multi-task panoptic perception through the fusion of visual and 4D radar data, which is seen as a promising low-cost perception method. We propose a framework named Achelous++ that facilitates the development and comprehensive evaluation of multi-task water-surface panoptic perception models. Achelous++ can simultaneously execute five perception tasks with high speed and low power consumption, including object detection, object semantic segmentation, drivable-area segmentation, waterline segmentation, and radar point cloud semantic segmentation. Furthermore, to meet the demand for developers to customize models for real-time inference on low-performance devices, a novel multi-modal pruning strategy known as Heterogeneous-Aware SynFlow (HA-SynFlow) is proposed. Besides, Achelous++ also supports random pruning at initialization with different layer-wise sparsity, such as Uniform and Erdos-Renyi-Kernel (ERK). Overall, our Achelous++ framework achieves state-of-the-art performance on the WaterScenes benchmark, excelling in both accuracy and power efficiency compared to other single-task and multi-task models. We release and maintain the code at https://github.com/GuanRunwei/Achelous., Comment: 18 pages, 9 figures

Panoptic Driving Perception (PDP) is critical for the autonomous navigation of Unmanned Surface Vehicles (USVs). A PDP model typically integrates multiple tasks, necessitating the simultaneous and robust execution of various perception tasks to facilitate downstream path planning. The fusion of visual and radar sensors is currently acknowledged as a robust and cost-effective approach. However, most existing research has primarily focused on fusing visual and radar features dedicated to object detection or utilizing a shared feature space for multiple tasks, neglecting the individual representation differences between various tasks. To address this gap, we propose a pair of Asymmetric Fair Fusion (AFF) modules with favorable explainability designed to efficiently interact with independent features from both visual and radar modalities, tailored to the specific requirements of object detection and semantic segmentation tasks. The AFF modules treat image and radar maps as irregular point sets and transform these features into a crossed-shared feature space for multitasking, ensuring equitable treatment of vision and radar point cloud features. Leveraging AFF modules, we propose a novel and efficient PDP model, ASY-VRNet, which processes image and radar features based on irregular super-pixel point sets. Additionally, we propose an effective multitask learning method specifically designed for PDP models. Compared to other lightweight models, ASY-VRNet achieves state-of-the-art performance in object detection, semantic segmentation, and drivable-area segmentation on the WaterScenes benchmark. Our project is publicly available at https://github.com/GuanRunwei/ASY-VRNet., Comment: Accepted by IROS 2024

With its small size, low cost and all-weather operation, millimeter-wave radar can accurately measure the distance, azimuth and radial velocity of a target compared to other traffic sensors. However, in practice, millimeter-wave radars are plagued by various interferences, leading to a drop in target detection accuracy or even failure to detect targets. This is undesirable in autonomous vehicles and traffic surveillance, as it is likely to threaten human life and cause property damage. Therefore, interference mitigation is of great significance for millimeter-wave radar-based target detection. Currently, the development of deep learning is rapid, but existing deep learning-based interference mitigation models still have great limitations in terms of model size and inference speed. For these reasons, we propose Radar-STDA, a Radar-Spatial Temporal Denoising Autoencoder. Radar-STDA is an efficient nano-level denoising autoencoder that takes into account both spatial and temporal information of range-Doppler maps. Among other methods, it achieves a maximum SINR of 17.08 dB with only 140,000 parameters. It obtains 207.6 FPS on an RTX A4000 GPU and 56.8 FPS on an NVIDIA Jetson AGXXavier respectively when denoising range-Doppler maps for three consecutive frames. Moreover, we release a synthetic data set called Ra-inf for the task, which involves 384,769 range-Doppler maps with various clutters from objects of no interest and receiver noise in realistic scenarios. To the best of our knowledge, Ra-inf is the first synthetic dataset of radar interference. To support the community, our research is open-source via the link \url{https://github.com/GuanRunwei/rd_map_temporal_spatial_denoising_autoencoder}.

Current perception models for different tasks usually exist in modular forms on Unmanned Surface Vehicles (USVs), which infer extremely slowly in parallel on edge devices, causing the asynchrony between perception results and USV position, and leading to error decisions of autonomous navigation. Compared with Unmanned Ground Vehicles (UGVs), the robust perception of USVs develops relatively slowly. Moreover, most current multi-task perception models are huge in parameters, slow in inference and not scalable. Oriented on this, we propose Achelous, a low-cost and fast unified panoptic perception framework for water-surface perception based on the fusion of a monocular camera and 4D mmWave radar. Achelous can simultaneously perform five tasks, detection and segmentation of visual targets, drivable-area segmentation, waterline segmentation and radar point cloud segmentation. Besides, models in Achelous family, with less than around 5 million parameters, achieve about 18 FPS on an NVIDIA Jetson AGX Xavier, 11 FPS faster than HybridNets, and exceed YOLOX-Tiny and Segformer-B0 on our collected dataset about 5 mAP$_{\text{50-95}}$ and 0.7 mIoU, especially under situations of adverse weather, dark environments and camera failure. To our knowledge, Achelous is the first comprehensive panoptic perception framework combining vision-level and point-cloud-level tasks for water-surface perception. To promote the development of the intelligent transportation community, we release our codes in \url{https://github.com/GuanRunwei/Achelous}., Comment: Accepted by ITSC 2023

Natural language (NL) based vehicle retrieval is a task aiming to retrieve a vehicle that is most consistent with a given NL query from among all candidate vehicles. Because NL query can be easily obtained, such a task has a promising prospect in building an interactive intelligent traffic system (ITS). Current solutions mainly focus on extracting both text and image features and mapping them to the same latent space to compare the similarity. However, existing methods usually use dependency analysis or semantic role-labelling techniques to find keywords related to vehicle attributes. These techniques may require a lot of pre-processing and post-processing work, and also suffer from extracting the wrong keyword when the NL query is complex. To tackle these problems and simplify, we borrow the idea from named entity recognition (NER) and construct FindVehicle, a NER dataset in the traffic domain. It has 42.3k labelled NL descriptions of vehicle tracks, containing information such as the location, orientation, type and colour of the vehicle. FindVehicle also adopts both overlapping entities and fine-grained entities to meet further requirements. To verify its effectiveness, we propose a baseline NL-based vehicle retrieval model called VehicleFinder. Our experiment shows that by using text encoders pre-trained by FindVehicle, VehicleFinder achieves 87.7\% precision and 89.4\% recall when retrieving a target vehicle by text command on our homemade dataset based on UA-DETRAC. The time cost of VehicleFinder is 279.35 ms on one ARM v8.2 CPU and 93.72 ms on one RTX A4000 GPU, which is much faster than the Transformer-based system. The dataset is open-source via the link https://github.com/GuanRunwei/FindVehicle, and the implementation can be found via the link https://github.com/GuanRunwei/VehicleFinder-CTIM.

Beneficial to advanced computing devices, models with massive parameters are increasingly employed to extract more information to enhance the precision in describing and predicting the patterns of objective systems. This phenomenon is particularly pronounced in research domains associated with deep learning. However, investigations of causal relationships based on statistical and informational theories have posed an interesting and valuable challenge to large-scale models in the recent decade. Macroscopic models with fewer parameters can outperform their microscopic counterparts with more parameters in effectively representing the system. This valuable situation is called "Causal Emergence." This paper introduces a quantification framework, according to the Effective Information and Transition Probability Matrix, for assessing numerical conditions of Causal Emergence as theoretical constraints of its occurrence. Specifically, our results quantitatively prove the cause of Causal Emergence. By a particular coarse-graining strategy, optimizing uncertainty and asymmetry within the model's causal structure is significantly more influential than losing maximum information due to variations in model scales. Moreover, by delving into the potential exhibited by Partial Information Decomposition and Deep Learning networks in the study of Causal Emergence, we discuss potential application scenarios where our quantification framework could play a role in future investigations of Causal Emergence., Comment: 18 pages, 14 figures

Wi-Fi fingerprinting becomes a dominant solution for large-scale indoor localization due to its major advantage of not requiring new infrastructure and dedicated devices. The number and the distribution of Reference Points (RPs) for the measurement of localization fingerprints like RSSI during the offline phase, however, greatly affects the localization accuracy; for instance, the UJIIndoorLoc is known to have the issue of uneven spatial distribution of RPs over buildings and floors. Data augmentation has been proposed as a feasible solution to not only improve the smaller number and the uneven distribution of RPs in the existing fingerprint databases but also reduce the labor and time costs of constructing new fingerprint databases. In this paper, we propose the multidimensional augmentation of fingerprint data for indoor localization in a large-scale building complex based on Multi-Output Gaussian Process (MOGP) and systematically investigate the impact of augmentation ratio as well as MOGP kernel functions and models with their hyperparameters on the performance of indoor localization using the UJIIndoorLoc database and the state-of-the-art neural network indoor localization model based on a hierarchical RNN. The investigation based on experimental results suggests that we can generate synthetic RSSI fingerprint data up to ten times the original data -- i.e., the augmentation ratio of 10 -- through the proposed multidimensional MOGP-based data augmentation without significantly affecting the indoor localization performance compared to that of the original data alone, which extends the spatial coverage of the combined RPs and thereby could improve the localization performance at the locations that are not part of the test dataset., Comment: 10 pages, 6 figures, under review for journal publication

Although deep-learning based methods for monocular pedestrian detection have made great progress, they are still vulnerable to heavy occlusions. Using multi-view information fusion is a potential solution but has limited applications, due to the lack of annotated training samples in existing multi-view datasets, which increases the risk of overfitting. To address this problem, a data augmentation method is proposed to randomly generate 3D cylinder occlusions, on the ground plane, which are of the average size of pedestrians and projected to multiple views, to relieve the impact of overfitting in the training. Moreover, the feature map of each view is projected to multiple parallel planes at different heights, by using homographies, which allows the CNNs to fully utilize the features across the height of each pedestrian to infer the locations of pedestrians on the ground plane. The proposed 3DROM method has a greatly improved performance in comparison with the state-of-the-art deep-learning based methods for multi-view pedestrian detection.

Alternation in various properties of n-alkanes (CnH2n+2) as a function of carbon content (n) is termed odd-even effect. Here, we report a comprehensive molecular dynamics simulation study on n-alkane systems carried out with n ranging between 3 (propane) and 8 (octane), examining the odd-even effect in melting point, density, intramolecular conformational ordering, translational and rotational motion. We observe an odd-even alternation in these properties, but with heptane (n = 7) exhibiting anomalous behavior for all except conformational ordering. Our simulations also show the presence of odd-even behavior in rotational and translational dynamics, below and above the melting point, respectively. The results highlight the role of both molecular shape and the variation in density and their interplay in the origins of the odd-even effect., Comment: 22 pages, first 16 constituting the main, followed by 6 more of supplementary material. 5 figures and 1 Table in the main, 6 figures and 1 Table in the supplementary material

Calculating the observable properties of chemical systems is often classically intractable and is widely viewed as a promising application of quantum information processing. Yet one of the most common and important chemical systems in nature - the hydrogen bond - has remained a challenge to study using quantum hardware on account of its anharmonic potential energy landscape. Here, we introduce a framework for solving hydrogen-bond systems and more generic chemical dynamics problems using quantum logic. We experimentally demonstrate a proof-of-principle instance of our method using the QSCOUT ion-trap quantum computer, in which we experimentally drive the ion-trap system to emulate the quantum wavepacket of the shared-proton within a hydrogen bond. Following the experimental creation of the shared-proton wavepacket, we then extract measurement observables such as its time-dependent spatial projection and its characteristic vibrational frequencies to spectroscopic accuracy (3.3 cm$^{-1}$ wavenumbers, corresponding to > 99.9% fidelity). Our approach introduces a new paradigm for studying the quantum chemical dynamics and vibrational spectra of molecules, and when combined with existing algorithms for electronic structure, opens the possibility to describe the complete behavior of complex molecular systems with unprecedented accuracy., Comment: 18 pages, 5 figures plus supplementary material

Location fingerprinting based on RSSI becomes a mainstream indoor localization technique due to its advantage of not requiring the installation of new infrastructure and the modification of existing devices, especially given the prevalence of Wi-Fi-enabled devices and the ubiquitous Wi-Fi access in modern buildings. The use of AI/ML technologies like DNNs makes location fingerprinting more accurate and reliable, especially for large-scale multi-building and multi-floor indoor localization. The application of DNNs for indoor localization, however, depends on a large amount of preprocessed and deliberately-labeled data for their training. Considering the difficulty of the data collection in an indoor environment, especially under the current epidemic situation of COVID-19, we investigate three different methods of RSSI data augmentation based on Multi-Output Gaussian Process (MOGP), i.e., by a single floor, by neighboring floors, and by a single building; unlike Single-Output Gaussian Process (SOGP), MOGP can take into account the correlation among RSSI observations from multiple Access Points (APs) deployed closely to each other (e.g., APs on the same floor of a building) by collectively handling them. The feasibility of the MOGP-based RSSI data augmentation is demonstrated through experiments based on the state-of-the-art RNN indoor localization model and the UJIIndoorLoc, i.e., the most popular publicly-available multi-building and multi-floor indoor localization database, where the RNN model trained with the UJIIndoorLoc database augmented by using the whole RSSI data of a building in fitting an MOGP model (i.e., by a single building) outperforms the other two augmentation methods as well as the RNN model trained with the original UJIIndoorLoc database, resulting in the mean three-dimensional positioning error of 8.42 m., Comment: 6 pages, 5 figures

The accurate computational determination of chemical, materials, biological, and atmospheric properties has critical impact on a wide range of health and environmental problems, but is deeply limited by the computational scaling of quantum-mechanical methods. The complexity of quantum-chemical studies arises from the steep algebraic scaling of electron correlation methods, and the exponential scaling in studying nuclear dynamics and molecular flexibility. To date, efforts to apply quantum hardware to such quantum chemistry problems have focused primarily on electron correlation. Here, we provide a framework which allows for the solution of quantum chemical nuclear dynamics by mapping these to quantum spin-lattice simulators. Using the example case of a short-strong hydrogen bonded system, we construct the Hamiltonian for the nuclear degrees of freedom on a single Born-Oppenheimer surface and show how it can be transformed to a generalized Ising model Hamiltonian. We then demonstrate a method to determine the local fields and spin-spin couplings needed to identically match the molecular and spin-lattice Hamiltonians. We describe a protocol to determine the on-site and inter-site coupling parameters of this Ising Hamiltonian from the Born-Oppenheimer potential and nuclear kinetic energy operator. Our approach represents a paradigm shift in the methods used to study quantum nuclear dynamics, opening the possibility to solve both electronic structure and nuclear dynamics problems using quantum computing systems., Comment: 20 pages including supplementary information, 10 figures total

Many measurements on soft condensed matter (e.g., biological and materials) systems track low-dimensional observables projected from the full system phase space as a function of time. Examples are dynamic structure factors, spectroscopic and rheological response functions, and time series of distances derived from optical tweezers, single-molecule spectroscopy and molecular dynamics simulations. In many such systems the projection renders the reduced dynamics non-Markovian and the observable is not prepared in, or initially sampled from and averaged over, a stationary distribution. We prove that such systems always exhibit non-equilibrium, time asymmetric dynamics. That is, they evolve in time with a broken time-translation invariance in a manner closely resembling aging dynamics. We identify the entropy associated with the breaking of time-translation symmetry that is a measure of the instantaneous thermodynamic displacement of latent, hidden degrees of freedom from their stationary state. Dynamical time asymmetry is a general phenomenon, independent of the underlying energy surface, and is frequently even visible in measurements on systems that have fully reached equilibrium. This finding has fundamental implications for the interpretation of many experiments on, and simulations of, biological and materials systems.

Protein-ligand docking is an in silico tool used to screen potential drug compounds for their ability to bind to a given protein receptor within a drug-discovery campaign. Experimental drug screening is expensive and time consuming, and it is desirable to carry out large scale docking calculations in a high-throughput manner to narrow the experimental search space. Few of the existing computational docking tools were designed with high performance computing in mind. Therefore, optimizations to maximize use of high-performance computational resources available at leadership-class computing facilities enables these facilities to be leveraged for drug discovery. Here we present the porting, optimization, and validation of the AutoDock-GPU program for the Summit supercomputer, and its application to initial compound screening efforts to target proteins of the SARS-CoV-2 virus responsible for the current COVID-19 pandemic.

Automatically generating the descriptions of an image, i.e., image captioning, is an important and fundamental topic in artificial intelligence, which bridges the gap between computer vision and natural language processing. Based on the successful deep learning models, especially the CNN model and Long Short-Term Memories (LSTMs) with attention mechanism, we propose a hierarchical attention model by utilizing both of the global CNN features and the local object features for more effective feature representation and reasoning in image captioning. The generative adversarial network (GAN), together with a reinforcement learning (RL) algorithm, is applied to solve the exposure bias problem in RNN-based supervised training for language problems. In addition, through the automatic measurement of the consistency between the generated caption and the image content by the discriminator in the GAN framework and RL optimization, we make the finally generated sentences more accurate and natural. Comprehensive experiments show the improved performance of the hierarchical attention mechanism and the effectiveness of our RL-based optimization method. Our model achieves state-of-the-art results on several important metrics in the MSCOCO dataset, using only greedy inference.