The accurate prediction of physicochemical properties of chemical compounds in mixtures (such as the activity coefficient at infinite dilution $\gamma_{ij}^\infty$) is essential for developing novel and more sustainable chemical processes. In this work, we analyze the performance of previously-proposed GNN-based models for the prediction of $\gamma_{ij}^\infty$, and compare them with several mechanistic models in a series of 9 isothermal studies. Moreover, we develop the Gibbs-Helmholtz Graph Neural Network (GH-GNN) model for predicting $\ln \gamma_{ij}^\infty$ of molecular systems at different temperatures. Our method combines the simplicity of a Gibbs-Helmholtz-derived expression with a series of graph neural networks that incorporate explicit molecular and intermolecular descriptors for capturing dispersion and hydrogen bonding effects. We have trained this model using experimentally determined $\ln \gamma_{ij}^\infty$ data of 40,219 binary-systems involving 1032 solutes and 866 solvents, overall showing superior performance compared to the popular UNIFAC-Dortmund model. We analyze the performance of GH-GNN for continuous and discrete inter/extrapolation and give indications for the model's applicability domain and expected accuracy. In general, GH-GNN is able to produce accurate predictions for extrapolated binary-systems if at least 25 systems with the same combination of solute-solvent chemical classes are contained in the training set and a similarity indicator above 0.35 is also present. This model and its applicability domain recommendations have been made open-source at https://github.com/edgarsmdn/GH-GNN.

ICECUBE是一种用于检测1 GEV和1 PEV之间大气和天体中微子的光学传感器的立方公斤阵列，该阵列已部署1.45 km至2.45 km的南极的冰盖表面以下1.45 km至2.45 km。来自ICE探测器的事件的分类和重建在ICeCube数据分析中起着核心作用。重建和分类事件是一个挑战，这是由于探测器的几何形状，不均匀的散射和冰中光的吸收，并且低于100 GEV的光，每个事件产生的信号光子数量相对较少。为了应对这一挑战，可以将ICECUBE事件表示为点云图形，并将图形神经网络（GNN）作为分类和重建方法。 GNN能够将中微子事件与宇宙射线背景区分开，对不同的中微子事件类型进行分类，并重建沉积的能量，方向和相互作用顶点。基于仿真，我们提供了1-100 GEV能量范围的比较与当前ICECUBE分析中使用的当前最新最大似然技术，包括已知系统不确定性的影响。对于中微子事件分类，与当前的IceCube方法相比，GNN以固定的假阳性速率（FPR）提高了信号效率的18％。另外，GNN在固定信号效率下将FPR的降低超过8（低于半百分比）。对于能源，方向和相互作用顶点的重建，与当前最大似然技术相比，分辨率平均提高了13％-20％。当在GPU上运行时，GNN能够以几乎是2.7 kHz的中位数ICECUBE触发速率的速率处理ICECUBE事件，这打开了在在线搜索瞬态事件中使用低能量中微子的可能性。

Numerous works use word embedding-based metrics to quantify societal biases and stereotypes in texts. Recent studies have found that word embeddings can capture semantic similarity but may be affected by word frequency. In this work we study the effect of frequency when measuring female vs. male gender bias with word embedding-based bias quantification methods. We find that Skip-gram with negative sampling and GloVe tend to detect male bias in high frequency words, while GloVe tends to return female bias in low frequency words. We show these behaviors still exist when words are randomly shuffled. This proves that the frequency-based effect observed in unshuffled corpora stems from properties of the metric rather than from word associations. The effect is spurious and problematic since bias metrics should depend exclusively on word co-occurrences and not individual word frequencies. Finally, we compare these results with the ones obtained with an alternative metric based on Pointwise Mutual Information. We find that this metric does not show a clear dependence on frequency, even though it is slightly skewed towards male bias across all frequencies.

Machine learning models are typically evaluated by computing similarity with reference annotations and trained by maximizing similarity with such. Especially in the bio-medical domain, annotations are subjective and suffer from low inter- and intra-rater reliability. Since annotations only reflect the annotation entity's interpretation of the real world, this can lead to sub-optimal predictions even though the model achieves high similarity scores. Here, the theoretical concept of Peak Ground Truth (PGT) is introduced. PGT marks the point beyond which an increase in similarity with the reference annotation stops translating to better Real World Model Performance (RWMP). Additionally, a quantitative technique to approximate PGT by computing inter- and intra-rater reliability is proposed. Finally, three categories of PGT-aware strategies to evaluate and improve model performance are reviewed.

In this work, we address the problem of unsupervised moving object segmentation (MOS) in 4D LiDAR data recorded from a stationary sensor, where no ground truth annotations are involved. Deep learning-based state-of-the-art methods for LiDAR MOS strongly depend on annotated ground truth data, which is expensive to obtain and scarce in existence. To close this gap in the stationary setting, we propose a novel 4D LiDAR representation based on multivariate time series that relaxes the problem of unsupervised MOS to a time series clustering problem. More specifically, we propose modeling the change in occupancy of a voxel by a multivariate occupancy time series (MOTS), which captures spatio-temporal occupancy changes on the voxel level and its surrounding neighborhood. To perform unsupervised MOS, we train a neural network in a self-supervised manner to encode MOTS into voxel-level feature representations, which can be partitioned by a clustering algorithm into moving or stationary. Experiments on stationary scenes from the Raw KITTI dataset show that our fully unsupervised approach achieves performance that is comparable to that of supervised state-of-the-art approaches.

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.

Graph neural networks (GNN) have become the default machine learning model for relational datasets, including protein interaction networks, biological neural networks, and scientific collaboration graphs. We use tools from statistical physics and random matrix theory to precisely characterize generalization in simple graph convolution networks on the contextual stochastic block model. The derived curves are phenomenologically rich: they explain the distinction between learning on homophilic and heterophilic graphs and they predict double descent whose existence in GNNs has been questioned by recent work. Our results are the first to accurately explain the behavior not only of a stylized graph learning model but also of complex GNNs on messy real-world datasets. To wit, we use our analytic insights about homophily and heterophily to improve performance of state-of-the-art graph neural networks on several heterophilic benchmarks by a simple addition of negative self-loop filters.

In this paper, we propose a new neural network architecture based on the H2 matrix. Even though networks with H2-inspired architecture already exist, and our approach is designed to reduce memory costs and improve performance by taking into account the sparsity template of the H2 matrix. In numerical comparison with alternative neural networks, including the known H2-based ones, our architecture showed itself as beneficial in terms of performance, memory, and scalability.

Existing 3D-aware image synthesis approaches mainly focus on generating a single canonical object and show limited capacity in composing a complex scene containing a variety of objects. This work presents DisCoScene: a 3Daware generative model for high-quality and controllable scene synthesis. The key ingredient of our method is a very abstract object-level representation (i.e., 3D bounding boxes without semantic annotation) as the scene layout prior, which is simple to obtain, general to describe various scene contents, and yet informative to disentangle objects and background. Moreover, it serves as an intuitive user control for scene editing. Based on such a prior, the proposed model spatially disentangles the whole scene into object-centric generative radiance fields by learning on only 2D images with the global-local discrimination. Our model obtains the generation fidelity and editing flexibility of individual objects while being able to efficiently compose objects and the background into a complete scene. We demonstrate state-of-the-art performance on many scene datasets, including the challenging Waymo outdoor dataset. Project page: https://snap-research.github.io/discoscene/

Color is a critical design factor for web pages, affecting important factors such as viewer emotions and the overall trust and satisfaction of a website. Effective coloring requires design knowledge and expertise, but if this process could be automated through data-driven modeling, efficient exploration and alternative workflows would be possible. However, this direction remains underexplored due to the lack of a formalization of the web page colorization problem, datasets, and evaluation protocols. In this work, we propose a new dataset consisting of e-commerce mobile web pages in a tractable format, which are created by simplifying the pages and extracting canonical color styles with a common web browser. The web page colorization problem is then formalized as a task of estimating plausible color styles for a given web page content with a given hierarchical structure of the elements. We present several Transformer-based methods that are adapted to this task by prepending structural message passing to capture hierarchical relationships between elements. Experimental results, including a quantitative evaluation designed for this task, demonstrate the advantages of our methods over statistical and image colorization methods. The code is available at https://github.com/CyberAgentAILab/webcolor.