与更苛刻但准确的相关波函数理论相比，由于其成本准确性的权衡，近似密度功能理论（DFT）已成为必不可少的。然而，迄今为止，尚未确定具有通用精度的单个密度函数近似（DFA），从而导致DFT产生的数据质量的不确定性。通过电子密度拟合和转移学习，我们构建了DFA推荐使用者，该DFA选择以系统特异性方式相对于黄金标准但过度良好的耦合群集理论的DFA。我们在垂直旋转分解能量评估中证明了这种推荐的方法，用于具有挑战性的过渡金属复合物。我们的推荐人可以预测表现最佳的DFA，并产生出色的精度（约2 kcal/mol），可用于化学发现，表现优于单个传递学习模型和一组48 dFA中的单个最佳功能。我们证明了DFA推荐剂对具有独特化学的实验合成化合物的可传递性。

Passive monitoring of acoustic or radio sources has important applications in modern convenience, public safety, and surveillance. A key task in passive monitoring is multiobject tracking (MOT). This paper presents a Bayesian method for multisensor MOT for challenging tracking problems where the object states are high-dimensional, and the measurements follow a nonlinear model. Our method is developed in the framework of factor graphs and the sum-product algorithm (SPA). The multimodal probability density functions (pdfs) provided by the SPA are effectively represented by a Gaussian mixture model (GMM). To perform the operations of the SPA in high-dimensional spaces, we make use of Particle flow (PFL). Here, particles are migrated towards regions of high likelihood based on the solution of a partial differential equation. This makes it possible to obtain good object detection and tracking performance even in challenging multisensor MOT scenarios with single sensor measurements that have a lower dimension than the object positions. We perform a numerical evaluation in a passive acoustic monitoring scenario where multiple sources are tracked in 3-D from 1-D time-difference-of-arrival (TDOA) measurements provided by pairs of hydrophones. Our numerical results demonstrate favorable detection and estimation accuracy compared to state-of-the-art reference techniques.

Location-aware networks will introduce new services and applications for modern convenience, surveillance, and public safety. In this paper, we consider the problem of cooperative localization in a wireless network where the position of certain anchor nodes can be controlled. We introduce an active planning method that aims at moving the anchors such that the information gain of future measurements is maximized. In the control layer of the proposed method, control inputs are calculated by minimizing the traces of approximate inverse Bayesian Fisher information matrixes (FIMs). The estimation layer computes estimates of the agent states and provides Gaussian representations of marginal posteriors of agent positions to the control layer for approximate Bayesian FIM computations. Based on a cost function that accumulates Bayesian FIM contributions over a sliding window of discrete future timesteps, a receding horizon (RH) control is performed. Approximations that make it possible to solve the resulting tree-search problem efficiently are also discussed. A numerical case study demonstrates the intelligent behavior of a single controlled anchor in a 3-D scenario and the resulting significantly improved localization accuracy.

Artificial Intelligence (AI) has become commonplace to solve routine everyday tasks. Because of the exponential growth in medical imaging data volume and complexity, the workload on radiologists is steadily increasing. We project that the gap between the number of imaging exams and the number of expert radiologist readers required to cover this increase will continue to expand, consequently introducing a demand for AI-based tools that improve the efficiency with which radiologists can comfortably interpret these exams. AI has been shown to improve efficiency in medical-image generation, processing, and interpretation, and a variety of such AI models have been developed across research labs worldwide. However, very few of these, if any, find their way into routine clinical use, a discrepancy that reflects the divide between AI research and successful AI translation. To address the barrier to clinical deployment, we have formed MONAI Consortium, an open-source community which is building standards for AI deployment in healthcare institutions, and developing tools and infrastructure to facilitate their implementation. This report represents several years of weekly discussions and hands-on problem solving experience by groups of industry experts and clinicians in the MONAI Consortium. We identify barriers between AI-model development in research labs and subsequent clinical deployment and propose solutions. Our report provides guidance on processes which take an imaging AI model from development to clinical implementation in a healthcare institution. We discuss various AI integration points in a clinical Radiology workflow. We also present a taxonomy of Radiology AI use-cases. Through this report, we intend to educate the stakeholders in healthcare and AI (AI researchers, radiologists, imaging informaticists, and regulators) about cross-disciplinary challenges and possible solutions.

Knowledge distillation (KD) has gained a lot of attention in the field of model compression for edge devices thanks to its effectiveness in compressing large powerful networks into smaller lower-capacity models. Online distillation, in which both the teacher and the student are learning collaboratively, has also gained much interest due to its ability to improve on the performance of the networks involved. The Kullback-Leibler (KL) divergence ensures the proper knowledge transfer between the teacher and student. However, most online KD techniques present some bottlenecks under the network capacity gap. By cooperatively and simultaneously training, the models the KL distance becomes incapable of properly minimizing the teacher's and student's distributions. Alongside accuracy, critical edge device applications are in need of well-calibrated compact networks. Confidence calibration provides a sensible way of getting trustworthy predictions. We propose BD-KD: Balancing of Divergences for online Knowledge Distillation. We show that adaptively balancing between the reverse and forward divergences shifts the focus of the training strategy to the compact student network without limiting the teacher network's learning process. We demonstrate that, by performing this balancing design at the level of the student distillation loss, we improve upon both performance accuracy and calibration of the compact student network. We conducted extensive experiments using a variety of network architectures and show improvements on multiple datasets including CIFAR-10, CIFAR-100, Tiny-ImageNet, and ImageNet. We illustrate the effectiveness of our approach through comprehensive comparisons and ablations with current state-of-the-art online and offline KD techniques.

Algorithmic solutions for multi-object tracking (MOT) are a key enabler for applications in autonomous navigation and applied ocean sciences. State-of-the-art MOT methods fully rely on a statistical model and typically use preprocessed sensor data as measurements. In particular, measurements are produced by a detector that extracts potential object locations from the raw sensor data collected for a discrete time step. This preparatory processing step reduces data flow and computational complexity but may result in a loss of information. State-of-the-art Bayesian MOT methods that are based on belief propagation (BP) systematically exploit graph structures of the statistical model to reduce computational complexity and improve scalability. However, as a fully model-based approach, BP can only provide suboptimal estimates when there is a mismatch between the statistical model and the true data-generating process. Existing BP-based MOT methods can further only make use of preprocessed measurements. In this paper, we introduce a variant of BP that combines model-based with data-driven MOT. The proposed neural enhanced belief propagation (NEBP) method complements the statistical model of BP by information learned from raw sensor data. This approach conjectures that the learned information can reduce model mismatch and thus improve data association and false alarm rejection. Our NEBP method improves tracking performance compared to model-based methods. At the same time, it inherits the advantages of BP-based MOT, i.e., it scales only quadratically in the number of objects, and it can thus generate and maintain a large number of object tracks. We evaluate the performance of our NEBP approach for MOT on the nuScenes autonomous driving dataset and demonstrate that it has state-of-the-art performance.

This study introduces and examines the potential of an AI system to generate health awareness messages. The topic of folic acid, a vitamin that is critical during pregnancy, served as a test case. Using prompt engineering, we generated messages that could be used to raise awareness and compared them to retweeted human-generated messages via computational and human evaluation methods. The system was easy to use and prolific, and computational analyses revealed that the AI-generated messages were on par with human-generated ones in terms of sentiment, reading ease, and semantic content. Also, the human evaluation study showed that AI-generated messages ranked higher in message quality and clarity. We discuss the theoretical, practical, and ethical implications of these results.

Accurate PhotoVoltaic (PV) power generation forecasting is vital for the efficient operation of Smart Grids. The automated design of such accurate forecasting models for individual PV plants includes two challenges: First, information about the PV mounting configuration (i.e. inclination and azimuth angles) is often missing. Second, for new PV plants, the amount of historical data available to train a forecasting model is limited (cold-start problem). We address these two challenges by proposing a new method for day-ahead PV power generation forecasts called AutoPV. AutoPV is a weighted ensemble of forecasting models that represent different PV mounting configurations. This representation is achieved by pre-training each forecasting model on a separate PV plant and by scaling the model's output with the peak power rating of the corresponding PV plant. To tackle the cold-start problem, we initially weight each forecasting model in the ensemble equally. To tackle the problem of missing information about the PV mounting configuration, we use new data that become available during operation to adapt the ensemble weights to minimize the forecasting error. AutoPV is advantageous as the unknown PV mounting configuration is implicitly reflected in the ensemble weights, and only the PV plant's peak power rating is required to re-scale the ensemble's output. AutoPV also allows to represent PV plants with panels distributed on different roofs with varying alignments, as these mounting configurations can be reflected proportionally in the weighting. Additionally, the required computing memory is decoupled when scaling AutoPV to hundreds of PV plants, which is beneficial in Smart Grids with limited computing capabilities. For a real-world data set with 11 PV plants, the accuracy of AutoPV is comparable to a model trained on two years of data and outperforms an incrementally trained model.

Recently, RNN-Transducers have achieved remarkable results on various automatic speech recognition tasks. However, lattice-free sequence discriminative training methods, which obtain superior performance in hybrid modes, are rarely investigated in RNN-Transducers. In this work, we propose three lattice-free training objectives, namely lattice-free maximum mutual information, lattice-free segment-level minimum Bayes risk, and lattice-free minimum Bayes risk, which are used for the final posterior output of the phoneme-based neural transducer with a limited context dependency. Compared to criteria using N-best lists, lattice-free methods eliminate the decoding step for hypotheses generation during training, which leads to more efficient training. Experimental results show that lattice-free methods gain up to 6.5% relative improvement in word error rate compared to a sequence-level cross-entropy trained model. Compared to the N-best-list based minimum Bayes risk objectives, lattice-free methods gain 40% - 70% relative training time speedup with a small degradation in performance.

Terabytes of data are collected every day by wind turbine manufacturers from their fleets. The data contain valuable real-time information for turbine health diagnostics and performance monitoring, for predicting rare failures and the remaining service life of critical parts. And yet, this wealth of data from wind turbine fleets remains inaccessible to operators, utility companies, and researchers as manufacturing companies prefer the privacy of their fleets' turbine data for business strategic reasons. The lack of data access impedes the exploitation of opportunities, such as improving data-driven turbine operation and maintenance strategies and reducing downtimes. We present a distributed federated machine learning approach that leaves the data on the wind turbines to preserve the data privacy, as desired by manufacturers, while still enabling fleet-wide learning on those local data. We demonstrate in a case study that wind turbines which are scarce in representative training data benefit from more accurate fault detection models with federated learning, while no turbine experiences a loss in model performance by participating in the federated learning process. When comparing conventional and federated training processes, the average model training time rises significantly by a factor of 7 in the federated training due to increased communication and overhead operations. Thus, model training times might constitute an impediment that needs to be further explored and alleviated in federated learning applications, especially for large wind turbine fleets.