Within the glassy liquids community, the use of Machine Learning (ML) to model particles' static structure in order to predict their future dynamics is currently a hot topic. The actual state of the art consists in Graph Neural Networks (GNNs) (Bapst 2020) which, beside having a great expressive power, are heavy models with numerous parameters and lack interpretability. Inspired by recent advances (Thomas 2018), we build a GNN that learns a robust representation of the glass' static structure by constraining it to preserve the roto-translation (SE(3)) equivariance. We show that this constraint not only significantly improves the predictive power but also allows to reduce the number of parameters while improving the interpretability. Furthermore, we relate our learned equivariant features to well-known invariant expert features, which are easily expressible with a single layer of our network.

In intensively managed forests in Europe, where forests are divided into stands of small size and may show heterogeneity within stands, a high spatial resolution (10 - 20 meters) is arguably needed to capture the differences in canopy height. In this work, we developed a deep learning model based on multi-stream remote sensing measurements to create a high-resolution canopy height map over the "Landes de Gascogne" forest in France, a large maritime pine plantation of 13,000 km$^2$ with flat terrain and intensive management. This area is characterized by even-aged and mono-specific stands, of a typical length of a few hundred meters, harvested every 35 to 50 years. Our deep learning U-Net model uses multi-band images from Sentinel-1 and Sentinel-2 with composite time averages as input to predict tree height derived from GEDI waveforms. The evaluation is performed with external validation data from forest inventory plots and a stereo 3D reconstruction model based on Skysat imagery available at specific locations. We trained seven different U-net models based on a combination of Sentinel-1 and Sentinel-2 bands to evaluate the importance of each instrument in the dominant height retrieval. The model outputs allow us to generate a 10 m resolution canopy height map of the whole "Landes de Gascogne" forest area for 2020 with a mean absolute error of 2.02 m on the Test dataset. The best predictions were obtained using all available satellite layers from Sentinel-1 and Sentinel-2 but using only one satellite source also provided good predictions. For all validation datasets in coniferous forests, our model showed better metrics than previous canopy height models available in the same region.

药物重新利用可以加速鉴定有效化合物用于针对SARS-COV-2的临床使用，并具有先前存在的临床安全数据和已建立的供应链的优势。 RNA病毒（例如SARS-COV-2）操纵细胞途径并诱导亚细胞结构的重组以支持其生命周期。可以使用生物成像技术来量化这些形态学的变化。在这项工作中，我们开发了DEEMD：使用深层神经网络模型在多个实例学习框架内的计算管道，以基于对公开可用RXRX19A数据集的形态分析来确定针对SARS-COV-2有效的推定治疗方法。该数据集由SARS-COV-2未感染的细胞和受感染细胞的荧光显微镜图像组成，有或没有药物治疗。 Deemd首先提取歧视性形态学特征，以产生来自未感染和感染细胞的细胞形态特征。然后在统计模型中使用这些形态学特征，以根据与未感染细胞的相似性估算受感染细胞的应用治疗疗效。 DEEMD能够通过弱监督定位受感染的细胞，而无需任何昂贵的像素级注释。 DEEMD确定已知的SARS-COV-2抑制剂，例如Remdesivir和Aloxistatin，支持我们方法的有效性。可以在其他新兴病毒和数据集上探索DEEMD，以便将来快速识别候选抗病毒药治疗}。我们的实施可在线网络https://www.github.com/sadegh-saberian/deemd

在地质不确定性下，快速同化监测数据以更新压力累积和压力累积和二氧化碳（CO2）羽流迁移的预测是地质碳储存中的一个具有挑战性的问题。具有高维参数空间的数据同化的高计算成本阻碍了商业规模库管理的快速决策。我们建议利用具有深度学习技术的多孔介质流动行为的物理理解，以开发快速历史匹配 - 水库响应预测工作流程。应用集合更顺畅的多数据同化框架，工作流程更新地质特性，并通过通过地震反转解释的压力历史和二氧化碳羽毛的量化不确定性来预测水库性能。由于这种工作流程中最具计算昂贵的组件是储层模拟，我们开发了代理模型，以在多孔注射下预测动态压力和CO2羽流量。代理模型采用深度卷积神经网络，具体地，宽的剩余网络和残留的U-Net。该工作流程针对代表碎屑货架沉积环境的扁平三维储层模型验证。智能处理应用于真正的3D储层模型中数量与单层储层模型之间的桥梁。工作流程可以在主流个人工作站上不到一小时内完成历史匹配和储库预测，在不到一小时内。

Accurate determination of a small molecule candidate (ligand) binding pose in its target protein pocket is important for computer-aided drug discovery. Typical rigid-body docking methods ignore the pocket flexibility of protein, while the more accurate pose generation using molecular dynamics is hindered by slow protein dynamics. We develop a tiered tensor transform (3T) algorithm to rapidly generate diverse protein-ligand complex conformations for both pose and affinity estimation in drug screening, requiring neither machine learning training nor lengthy dynamics computation, while maintaining both coarse-grain-like coordinated protein dynamics and atomistic-level details of the complex pocket. The 3T conformation structures we generate are closer to experimental co-crystal structures than those generated by docking software, and more importantly achieve significantly higher accuracy in active ligand classification than traditional ensemble docking using hundreds of experimental protein conformations. 3T structure transformation is decoupled from the system physics, making future usage in other computational scientific domains possible.

Variational autoencoders model high-dimensional data by positing low-dimensional latent variables that are mapped through a flexible distribution parametrized by a neural network. Unfortunately, variational autoencoders often suffer from posterior collapse: the posterior of the latent variables is equal to its prior, rendering the variational autoencoder useless as a means to produce meaningful representations. Existing approaches to posterior collapse often attribute it to the use of neural networks or optimization issues due to variational approximation. In this paper, we consider posterior collapse as a problem of latent variable non-identifiability. We prove that the posterior collapses if and only if the latent variables are non-identifiable in the generative model. This fact implies that posterior collapse is not a phenomenon specific to the use of flexible distributions or approximate inference. Rather, it can occur in classical probabilistic models even with exact inference, which we also demonstrate. Based on these results, we propose a class of latent-identifiable variational autoencoders, deep generative models which enforce identifiability without sacrificing flexibility. This model class resolves the problem of latent variable non-identifiability by leveraging bijective Brenier maps and parameterizing them with input convex neural networks, without special variational inference objectives or optimization tricks. Across synthetic and real datasets, latent-identifiable variational autoencoders outperform existing methods in mitigating posterior collapse and providing meaningful representations of the data.

Differentiable Architecture Search (DARTS) has attracted considerable attention as a gradient-based Neural Architecture Search (NAS) method. Since the introduction of DARTS, there has been little work done on adapting the action space based on state-of-art architecture design principles for CNNs. In this work, we aim to address this gap by incrementally augmenting the DARTS search space with micro-design changes inspired by ConvNeXt and studying the trade-off between accuracy, evaluation layer count, and computational cost. To this end, we introduce the Pseudo-Inverted Bottleneck conv block intending to reduce the computational footprint of the inverted bottleneck block proposed in ConvNeXt. Our proposed architecture is much less sensitive to evaluation layer count and outperforms a DARTS network with similar size significantly, at layer counts as small as 2. Furthermore, with less layers, not only does it achieve higher accuracy with lower GMACs and parameter count, GradCAM comparisons show that our network is able to better detect distinctive features of target objects compared to DARTS.

Deep learning techniques with neural networks have been used effectively in computational fluid dynamics (CFD) to obtain solutions to nonlinear differential equations. This paper presents a physics-informed neural network (PINN) approach to solve the Blasius function. This method eliminates the process of changing the non-linear differential equation to an initial value problem. Also, it tackles the convergence issue arising in the conventional series solution. It is seen that this method produces results that are at par with the numerical and conventional methods. The solution is extended to the negative axis to show that PINNs capture the singularity of the function at $\eta=-5.69$

For long-term simultaneous planning, localization and mapping (SPLAM), a robot should be able to continuously update its map according to the dynamic changes of the environment and the new areas explored. With limited onboard computation capabilities, a robot should also be able to limit the size of the map used for online localization and mapping. This paper addresses these challenges using a memory management mechanism, which identifies locations that should remain in a Working Memory (WM) for online processing from locations that should be transferred to a Long-Term Memory (LTM). When revisiting previously mapped areas that are in LTM, the mechanism can retrieve these locations and place them back in WM for online SPLAM. The approach is tested on a robot equipped with a short-range laser rangefinder and a RGB-D camera, patrolling autonomously 10.5 km in an indoor environment over 11 sessions while having encountered 139 people.

The Government of Kerala had increased the frequency of supply of free food kits owing to the pandemic, however, these items were static and not indicative of the personal preferences of the consumers. This paper conducts a comparative analysis of various clustering techniques on a scaled-down version of a real-world dataset obtained through a conjoint analysis-based survey. Clustering carried out by centroid-based methods such as k means is analyzed and the results are plotted along with SVD, and finally, a conclusion is reached as to which among the two is better. Once the clusters have been formulated, commodities are also decided upon for each cluster. Also, clustering is further enhanced by reassignment, based on a specific cluster loss threshold. Thus, the most efficacious clustering technique for designing a food kit tailored to the needs of individuals is finally obtained.