新催化剂的发现是计算化学的重要主题之一，因为它有可能加速采用可再生能源。最近开发的深度学习方法，例如图形神经网络（GNNS）开放的新机会，以显着扩大新型高性能催化剂的范围。然而，由于模棱两可的连接方案和节点和边缘的众多嵌入，特定晶体结构的图表并不是一项简单的任务。在这里，我们提出了GNN的嵌入改进，该改进已通过Voronoi Tesselation修改，并能够预测开放催化剂项目数据集中催化系统的能量。通过Voronoi镶嵌计算图的富集，并将相应的触点固体角度和类型（直接或间接）视为边缘的特征，而Voronoi体积用作节点特征。辅助方法是通过内在的原子特性（电负性，周期和组位置）富集节点表示。提出的修改使我们能够改善原始模型的平均绝对误差，最终误差等于“开放催化剂项目数据集”上每个原子的651 MeV，并且在金属中数据集上的每个原子6 MeV。同样，通过考虑其他数据集，我们表明，明智的数据选择可以将误差降低到高于每个原子阈值20 MEV的值的值。

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.

The performance of the Deep Learning (DL) models depends on the quality of labels. In some areas, the involvement of human annotators may lead to noise in the data. When these corrupted labels are blindly regarded as the ground truth (GT), DL models suffer from performance deficiency. This paper presents a method that aims to learn a confident model in the presence of noisy labels. This is done in conjunction with estimating the uncertainty of multiple annotators. We robustly estimate the predictions given only the noisy labels by adding entropy or information-based regularizer to the classifier network. We conduct our experiments on a noisy version of MNIST, CIFAR-10, and FMNIST datasets. Our empirical results demonstrate the robustness of our method as it outperforms or performs comparably to other state-of-the-art (SOTA) methods. In addition, we evaluated the proposed method on the curated dataset, where the noise type and level of various annotators depend on the input image style. We show that our approach performs well and is adept at learning annotators' confusion. Moreover, we demonstrate how our model is more confident in predicting GT than other baselines. Finally, we assess our approach for segmentation problem and showcase its effectiveness with experiments.

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.

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/.

Machine learning (ML) models are nowadays used in complex applications in various domains, such as medicine, bioinformatics, and other sciences. Due to their black box nature, however, it may sometimes be hard to understand and trust the results they provide. This has increased the demand for reliable visualization tools related to enhancing trust in ML models, which has become a prominent topic of research in the visualization community over the past decades. To provide an overview and present the frontiers of current research on the topic, we present a State-of-the-Art Report (STAR) on enhancing trust in ML models with the use of interactive visualization. We define and describe the background of the topic, introduce a categorization for visualization techniques that aim to accomplish this goal, and discuss insights and opportunities for future research directions. Among our contributions is a categorization of trust against different facets of interactive ML, expanded and improved from previous research. Our results are investigated from different analytical perspectives: (a) providing a statistical overview, (b) summarizing key findings, (c) performing topic analyses, and (d) exploring the data sets used in the individual papers, all with the support of an interactive web-based survey browser. We intend this survey to be beneficial for visualization researchers whose interests involve making ML models more trustworthy, as well as researchers and practitioners from other disciplines in their search for effective visualization techniques suitable for solving their tasks with confidence and conveying meaning to their data.

Magnetic Resonance Fingerprinting (MRF) is an efficient quantitative MRI technique that can extract important tissue and system parameters such as T1, T2, B0, and B1 from a single scan. This property also makes it attractive for retrospectively synthesizing contrast-weighted images. In general, contrast-weighted images like T1-weighted, T2-weighted, etc., can be synthesized directly from parameter maps through spin-dynamics simulation (i.e., Bloch or Extended Phase Graph models). However, these approaches often exhibit artifacts due to imperfections in the mapping, the sequence modeling, and the data acquisition. Here we propose a supervised learning-based method that directly synthesizes contrast-weighted images from the MRF data without going through the quantitative mapping and spin-dynamics simulation. To implement our direct contrast synthesis (DCS) method, we deploy a conditional Generative Adversarial Network (GAN) framework and propose a multi-branch U-Net as the generator. The input MRF data are used to directly synthesize T1-weighted, T2-weighted, and fluid-attenuated inversion recovery (FLAIR) images through supervised training on paired MRF and target spin echo-based contrast-weighted scans. In-vivo experiments demonstrate excellent image quality compared to simulation-based contrast synthesis and previous DCS methods, both visually as well as by quantitative metrics. We also demonstrate cases where our trained model is able to mitigate in-flow and spiral off-resonance artifacts that are typically seen in MRF reconstructions and thus more faithfully represent conventional spin echo-based contrast-weighted images.