A common observation in the Graph Convolutional Network (GCN) literature is that stacking GCN layers may or may not result in better performance on tasks like node classification and edge prediction. We have found empirically that a graph's algebraic connectivity, which is known as the Fiedler value, is a good predictor of GCN performance. Intuitively, graphs with similar Fiedler values have analogous structural properties, suggesting that the same filters and hyperparame-ters may yield similar results when used with GCNs, and that transfer learning may be more effective between graphs with similar algebraic connectivity. We explore this theoretically and empirically with experiments on synthetic and real graph data, including the Cora, CiteSeer and Polblogs datasets. We explore multiple ways of aggregating the Fiedler value for connected components in the graphs to arrive at a value for the entire graph, and show that it can be used to predict GCN performance. We also present theoretical arguments as to why the Fiedler value is a good predictor.

The synchronized flight of bird flocks, exemplified by starling murmurations, is perhaps the most striking example of collective behavior in natural systems, which fascinated scholars for quite a long time [1]. Evolutionary biologists, for instance, have long debated the advantages of living in groups [2], which should offer increased protection from predation by diluting the individual risk and 1 possibly confusing the attackers by the sheer size of the assembly. Flocking behavior involves a high degree of order in the individual directions of motion [3], and has been reproduced by minimal models of self-propelling particles (SPPs), such as Craig Reynolds Boids [4] or the celebrated Vicsek model [5] that has long captivated the attention of statistical physicists and played a pivotal role in the birth of the active matter research field. The essential ingredient of these models is the tendency of individual particles to align their direction of motion with those of their local neighbours, which is enough to promote long range order in systems with finite density (even in two spatial dimensions, due to the non-equilibrium nature of self-propelled particles) such as in toy models with periodic boundary conditions. In open systems, constituted by a finite number of individuals in an open, infinite space, purely alignment interactions are however not enough to maintain group cohesion.

We consider the problem of predicting perturbation effects via causal models. In many applications, it is a priori unknown which mechanisms of a system are modified by an external perturbation, even though the features of the perturbation are available. For example, in genomics, some properties of a drug may be known, but not their causal effects on the regulatory pathways of cells. We propose a generative intervention model (GIM) that learns to map these perturbation features to distributions over atomic interventions in a jointly-estimated causal model. Contrary to prior approaches, this enables us to predict the distribution shifts of unseen perturbation features while gaining insights about their mechanistic effects in the underlying data-generating process. On synthetic data and scRNA-seq drug perturbation data, GIMs achieve robust out-of-distribution predictions on par with unstructured approaches, while effectively inferring the underlying perturbation mechanisms, often better than other causal inference methods.

This paper introduces a methodology based on Denoising AutoEncoder (DAE) for missing data imputation. The proposed methodology, called mDAE hereafter, results from a modification of the loss function and a straightforward procedure for choosing the hyper-parameters. An ablation study shows on several UCI Machine Learning Repository datasets, the benefit of using this modified loss function and an overcomplete structure, in terms of Root Mean Squared Error (RMSE) of reconstruction. This numerical study is completed by comparing the mDAE methodology with eight other methods (four standard and four more recent). A criterion called Mean Distance to Best (MDB) is proposed to measure how a method performs globally well on all datasets. This criterion is defined as the mean (over the datasets) of the distances between the RMSE of the considered method and the RMSE of the best method. According to this criterion, the mDAE methodology was consistently ranked among the top methods (along with SoftImput and missForest), while the four more recent methods were systematically ranked last. The Python code of the numerical study will be available on GitHub so that results can be reproduced or generalized with other datasets and methods.

This paper introduces an innovative methodology for object manipulation on the surface of water through the collaboration of an Unmanned Aerial Vehicle (UAV) and an Unmanned Surface Vehicle (USV) connected to the object by tethers. We propose a novel mathematical model of a robotic system that combines the UAV, USV, and the tethered floating object. A novel Model Predictive Control (MPC) framework is designed for using this model to achieve precise control and guidance for this collaborative robotic system. Extensive simulations in the realistic robotic simulator Gazebo demonstrate the system's readiness for real-world deployment, highlighting its versatility and effectiveness. Our multi-robot system overcomes the state-of-the-art single-robot approach, exhibiting smaller control errors during the tracking of the floating object's reference. Additionally, our multi-robot system demonstrates a shorter recovery time from a disturbance compared to the single-robot approach.

This study advances Early Event Prediction (EEP) in healthcare through Dynamic Survival Analysis (DSA), offering a novel approach by integrating risk localization into alarm policies to enhance clinical event metrics. By adapting and evaluating DSA models against traditional EEP benchmarks, our research demonstrates their ability to match EEP models on a time-step level and significantly improve event-level metrics through a new alarm prioritization scheme (up to 11% AuPRC difference). This approach represents a significant step forward in predictive healthcare, providing a more nuanced and actionable framework for early event prediction and management.

Continuous tracking of boxers across multiple training sessions helps quantify traits required for the well-known ten-point-must system. However, continuous tracking of multiple athletes across multiple training sessions remains a challenge, because it is difficult to precisely segment bout boundaries in a recorded video stream. Furthermore, re-identification of the same athlete over different period or even within the same bout remains a challenge. Difficulties are further compounded when a single fixed view video is captured in top-view. This work summarizes our progress in creating a system in an economically single fixed top-view camera. Specifically, we describe improved algorithm for bout transition detection and in-bout continuous player identification without erroneous ID updation or ID switching. From our custom collected data of ~11 hours (athlete count: 45, bouts: 189), our transition detection algorithm achieves 90% accuracy and continuous ID tracking achieves IDU=0, IDS=0.

The value of uncertainty quantification on predictions for trained neural networks (NNs) on quantum chemical reference data is quantitatively explored. For this, the architecture of the PhysNet NN was suitably modified and the resulting model was evaluated with different metrics to quantify calibration, quality of predictions, and whether prediction error and the predicted uncertainty can be correlated. The results from training on the QM9 database and evaluating data from the test set within and outside the distribution indicate that error and uncertainty are not linearly related. The results clarify that noise and redundancy complicate property prediction for molecules even in cases for which changes - e.g. double bond migration in two otherwise identical molecules - are small. The model was then applied to a real database of tautomerization reactions. Analysis of the distance between members in feature space combined with other parameters shows that redundant information in the training dataset can lead to large variances and small errors whereas the presence of similar but unspecific information returns large errors but small variances. This was, e.g., observed for nitro-containing aliphatic chains for which predictions were difficult although the training set contained several examples for nitro groups bound to aromatic molecules. This underlines the importance of the composition of the training data and provides chemical insight into how this affects the prediction capabilities of a ML model. Finally, the approach put forward can be used for information-based improvement of chemical databases for target applications through active learning optimization.

Data imbalance is common in production data, where controlled production settings require data to fall within a narrow range of variation and data are collected with quality assessment in mind, rather than data analytic insights. This imbalance negatively impacts the predictive performance of models on underrepresented observations. We propose sampling to adjust for this imbalance with the goal of improving the performance of models trained on historical production data. We investigate the use of three sampling approaches to adjust for imbalance. The goal is to downsample the covariates in the training data and subsequently fit a regression model. We investigate how the predictive power of the model changes when using either the sampled or the original data for training. We apply our methods on a large biopharmaceutical manufacturing data set from an advanced simulation of penicillin production and find that fitting a model using the sampled data gives a small reduction in the overall predictive performance, but yields a systematically better performance on underrepresented observations. In addition, the results emphasize the need for alternative, fair, and balanced model evaluations.

A common challenge we face when performing clustering with K-Means is to find the optimal number of clusters. Naturally, the celebrated and popular Elbow method is the technique that most data scientists use to solve this particular problem. In this post, we are going to learn a more precise and less subjective approach to help us find the optimal number of clusters, the silhouette score analysis. In another post, I provide a thorough explanation of the K-Means algorithm, its subtleties, (centroid initialization, data standardization, and the number of clusters), and some pros and cons. There, I also explain when and how to use the Elbow Method.