This paper shows the implementation of reinforcement learning (RL) in commercial flowsheet simulator software (Aspen Plus V12) for designing and optimising a distillation sequence. The aim of the SAC agent was to separate a hydrocarbon mixture in its individual components by utilising distillation. While doing so it tries to maximise the profit produced by the distillation sequence. All actions of the agent were set by the SAC agent in Python and communicated in Aspen Plus via an API. Here the distillation column was simulated by use of the build-in RADFRAC column. With this a connection was established for data transfer between Python and Aspen and the agent succeeded to show learning behaviour, while increasing profit. Although results were generated, the use of Aspen was slow (190 hours) and Aspen was found unsuitable for parallelisation. This makes that Aspen is incompatible for solving RL problems. Code and thesis are available at https://github.com/lollcat/Aspen-RL

标准化流是可易处理的密度模型，可以近似复杂的目标分布，例如物理系统的玻尔兹曼分布。但是，当前的训练流量要么具有寻求模式的行为，要么使用昂贵的MCMC模拟事先生成的目标样本，要么使用具有很高差异的随机损失。为了避免这些问题，我们以退火重要性采样（AIS）增强流量，并最大程度地减少覆盖$ \ alpha $ -divergence的质量，并使用$ \ alpha = 2 $，从而最大程度地减少了重要性的重量差异。我们的方法是流动性Bootstrap（Fab），使用AIS在流动较差的目标区域中生成样品，从而促进了新模式的发现。我们以AIS的最小差异分布来定位，以通过重要性抽样来估计$ \ alpha $ -Divergence。我们还使用优先的缓冲区来存储和重复使用AIS样本。这两个功能显着提高了Fab的性能。我们将FAB应用于复杂的多模式目标，并表明我们可以在以前的方法失败的情况下非常准确地近似它们。据我们所知，我们是第一个仅使用非均衡目标密度学习丙氨酸二肽分子的玻璃体分布，而无需通过分子动力学（MD）模拟生成的样品：FAB与通过最大可能性训练更好的效果，而不是通过最大可能性产生的结果。在MD样品上使用100倍的目标评估。在重新获得重要权重的样品后，我们获得了与地面真相几乎相同的二面角的无偏直方图。

归一化流量是灵活的，参数化分布，可用于通过重要性采样从难治性分布中的预期近似。然而，目前的基于流动的方法受到挑战目标的限制，其中它们患有模式寻求行为或在训练损失中的高方差，或依赖于目标分布的样本，这可能不可用。为了解决这些挑战，我们将流量与退火重点采样（AIS）相结合，同时使用$ \ Alpha $ - 在新颖的培训程序中使用$ \ Alpha $ - 作为我们的目标，在培训程序Fab（Flow AIS Bootstrap）中。因此，流动和AI以自动启动方式彼此改进。我们展示了FAB可以用于对复杂的目标分布产生准确的近似，包括Boltzmann分布，在前一种基于流基的方法失败的问题中。

While the brain connectivity network can inform the understanding and diagnosis of developmental dyslexia, its cause-effect relationships have not yet enough been examined. Employing electroencephalography signals and band-limited white noise stimulus at 4.8 Hz (prosodic-syllabic frequency), we measure the phase Granger causalities among channels to identify differences between dyslexic learners and controls, thereby proposing a method to calculate directional connectivity. As causal relationships run in both directions, we explore three scenarios, namely channels' activity as sources, as sinks, and in total. Our proposed method can be used for both classification and exploratory analysis. In all scenarios, we find confirmation of the established right-lateralized Theta sampling network anomaly, in line with the temporal sampling framework's assumption of oscillatory differences in the Theta and Gamma bands. Further, we show that this anomaly primarily occurs in the causal relationships of channels acting as sinks, where it is significantly more pronounced than when only total activity is observed. In the sink scenario, our classifier obtains 0.84 and 0.88 accuracy and 0.87 and 0.93 AUC for the Theta and Gamma bands, respectively.

This is paper for the smooth function approximation by neural networks (NN). Mathematical or physical functions can be replaced by NN models through regression. In this study, we get NNs that generate highly accurate and highly smooth function, which only comprised of a few weight parameters, through discussing a few topics about regression. First, we reinterpret inside of NNs for regression; consequently, we propose a new activation function--integrated sigmoid linear unit (ISLU). Then special charateristics of metadata for regression, which is different from other data like image or sound, is discussed for improving the performance of neural networks. Finally, the one of a simple hierarchical NN that generate models substituting mathematical function is presented, and the new batch concept ``meta-batch" which improves the performance of NN several times more is introduced. The new activation function, meta-batch method, features of numerical data, meta-augmentation with metaparameters, and a structure of NN generating a compact multi-layer perceptron(MLP) are essential in this study.

We present a novel dataset named as HPointLoc, specially designed for exploring capabilities of visual place recognition in indoor environment and loop detection in simultaneous localization and mapping. The loop detection sub-task is especially relevant when a robot with an on-board RGB-D camera can drive past the same place (``Point") at different angles. The dataset is based on the popular Habitat simulator, in which it is possible to generate photorealistic indoor scenes using both own sensor data and open datasets, such as Matterport3D. To study the main stages of solving the place recognition problem on the HPointLoc dataset, we proposed a new modular approach named as PNTR. It first performs an image retrieval with the Patch-NetVLAD method, then extracts keypoints and matches them using R2D2, LoFTR or SuperPoint with SuperGlue, and finally performs a camera pose optimization step with TEASER++. Such a solution to the place recognition problem has not been previously studied in existing publications. The PNTR approach has shown the best quality metrics on the HPointLoc dataset and has a high potential for real use in localization systems for unmanned vehicles. The proposed dataset and framework are publicly available: https://github.com/metra4ok/HPointLoc.

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.

In the Earth's magnetosphere, there are fewer than a dozen dedicated probes beyond low-Earth orbit making in-situ observations at any given time. As a result, we poorly understand its global structure and evolution, the mechanisms of its main activity processes, magnetic storms, and substorms. New Artificial Intelligence (AI) methods, including machine learning, data mining, and data assimilation, as well as new AI-enabled missions will need to be developed to meet this Sparse Data challenge.

Recent work leverages the expressive power of generative adversarial networks (GANs) to generate labeled synthetic datasets. These dataset generation methods often require new annotations of synthetic images, which forces practitioners to seek out annotators, curate a set of synthetic images, and ensure the quality of generated labels. We introduce the HandsOff framework, a technique capable of producing an unlimited number of synthetic images and corresponding labels after being trained on less than 50 pre-existing labeled images. Our framework avoids the practical drawbacks of prior work by unifying the field of GAN inversion with dataset generation. We generate datasets with rich pixel-wise labels in multiple challenging domains such as faces, cars, full-body human poses, and urban driving scenes. Our method achieves state-of-the-art performance in semantic segmentation, keypoint detection, and depth estimation compared to prior dataset generation approaches and transfer learning baselines. We additionally showcase its ability to address broad challenges in model development which stem from fixed, hand-annotated datasets, such as the long-tail problem in semantic segmentation.

Applying deep learning concepts from image detection and graph theory has greatly advanced protein-ligand binding affinity prediction, a challenge with enormous ramifications for both drug discovery and protein engineering. We build upon these advances by designing a novel deep learning architecture consisting of a 3-dimensional convolutional neural network utilizing channel-wise attention and two graph convolutional networks utilizing attention-based aggregation of node features. HAC-Net (Hybrid Attention-Based Convolutional Neural Network) obtains state-of-the-art results on the PDBbind v.2016 core set, the most widely recognized benchmark in the field. We extensively assess the generalizability of our model using multiple train-test splits, each of which maximizes differences between either protein structures, protein sequences, or ligand extended-connectivity fingerprints. Furthermore, we perform 10-fold cross-validation with a similarity cutoff between SMILES strings of ligands in the training and test sets, and also evaluate the performance of HAC-Net on lower-quality data. We envision that this model can be extended to a broad range of supervised learning problems related to structure-based biomolecular property prediction. All of our software is available as open source at https://github.com/gregory-kyro/HAC-Net/.